Home Cart 0 Sign in  

[ CAS No. 139755-82-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 139755-82-1
Chemical Structure| 139755-82-1
Structure of 139755-82-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 139755-82-1 ]

Related Doc. of [ 139755-82-1 ]

Alternatived Products of [ 139755-82-1 ]

Product Details of [ 139755-82-1 ]

CAS No. :139755-82-1 MDL No. :MFCD00908398
Formula : C21H28N6O4S Boiling Point : -
Linear Structure Formula :- InChI Key :UZTKBZXHEOVDRL-UHFFFAOYSA-N
M.W : 460.55 Pubchem ID :135455980
Synonyms :
Chemical Name :5-(2-Ethoxy-5-(piperazin-1-ylsulfonyl)phenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Calculated chemistry of [ 139755-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.48
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 129.65
TPSA : 130.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 0.98
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 1.75

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.276 mg/ml ; 0.000599 mol/l
Class : Soluble
Log S (Ali) : -3.35
Solubility : 0.205 mg/ml ; 0.000445 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.17
Solubility : 0.000312 mg/ml ; 0.000000678 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.83

Safety of [ 139755-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 139755-82-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 139755-82-1 ]

[ 139755-82-1 ] Synthesis Path-Downstream   1~5

  • 1
  • sildenafil citrate [ No CAS ]
  • [ 1357931-55-5 ]
  • [ 139756-21-1 ]
  • [ 139756-03-9 ]
  • Desmethylsildenafil [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide In water at 80℃; for 3h;
  • 2
  • [ 139755-83-2 ]
  • [ 50-00-0 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With Vitamin C; Agrocybe aegerita peroxygenase; dihydrogen peroxide at 20℃; for 0.05h; aq. phosphate buffer; Enzymatic reaction; regioselective reaction;
  • 3
  • [ 642928-07-2 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1675916-87-6 ]
  • [ 1675916-90-1 ]
  • [ 2196257-93-7 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
  • 4
  • [ 479073-79-5 ]
  • [ 466684-88-8 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1094598-75-0 ]
  • [ 1675917-00-6 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
  • 5
  • [ 139755-85-4 ]
  • [ 1015447-61-6 ]
  • [ 1357931-55-5 ]
  • [ 372089-76-4 ]
  • [ 1675916-81-0 ]
  • [ 1675916-97-8 ]
  • [ 1675916-84-3 ]
  • [ 226956-39-4 ]
  • [ 1675917-13-1 ]
  • [ 139755-82-1 ]
YieldReaction ConditionsOperation in experiment
With water Irradiation;
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 139755-82-1 ]

Aryls

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 139756-21-1

[ 139756-21-1 ]

5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Similarity: 0.76

Chemical Structure| 189089-90-5

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Similarity: 0.60

Chemical Structure| 1276110-06-5

[ 1276110-06-5 ]

Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

Similarity: 0.60

Chemical Structure| 889675-05-2

[ 889675-05-2 ]

1-(4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indol-2-yl)ethanone

Similarity: 0.60

Ethers

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 139756-21-1

[ 139756-21-1 ]

5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Similarity: 0.76

Chemical Structure| 889675-05-2

[ 889675-05-2 ]

1-(4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indol-2-yl)ethanone

Similarity: 0.60

Chemical Structure| 173528-92-2

[ 173528-92-2 ]

(E)-4-Methoxy-N-(2-(2-(pyridin-4-yl)vinyl)phenyl)benzenesulfonamide

Similarity: 0.57

Chemical Structure| 1394820-77-9

[ 1394820-77-9 ]

N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate

Similarity: 0.56

Amides

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 139756-21-1

[ 139756-21-1 ]

5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Similarity: 0.76

Chemical Structure| 1334493-07-0

[ 1334493-07-0 ]

4-(N-(4-Cyclohexylbenzyl)-2-((2,3,4,5,6-pentafluoro-N-methylphenyl)sulfonamido)acetamido)-2-hydroxybenzoic acid

Similarity: 0.56

Chemical Structure| 1394820-77-9

[ 1394820-77-9 ]

N-(3-Fluoro-4-((7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl)oxy)phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide p-toluenesulfonate

Similarity: 0.56

Chemical Structure| 503615-07-4

[ 503615-07-4 ]

Ethyl 6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

Similarity: 0.52

Sulfamides

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 189089-90-5

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Similarity: 0.60

Chemical Structure| 1276110-06-5

[ 1276110-06-5 ]

Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

Similarity: 0.60

Chemical Structure| 889675-05-2

[ 889675-05-2 ]

1-(4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indol-2-yl)ethanone

Similarity: 0.60

Chemical Structure| 896722-51-3

[ 896722-51-3 ]

6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.59

Related Parent Nucleus of
[ 139755-82-1 ]

Other Aromatic Heterocycles

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 139756-21-1

[ 139756-21-1 ]

5-(2-Ethoxyphenyl)-1-methyl-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-one

Similarity: 0.76

Chemical Structure| 189089-90-5

[ 189089-90-5 ]

1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

Similarity: 0.60

Chemical Structure| 1276110-06-5

[ 1276110-06-5 ]

Ethyl 6-(5-(phenylsulfonamido)pyridin-3-yl)imidazo[1,2-a]pyridine-3-carboxylate

Similarity: 0.60

Chemical Structure| 896722-51-3

[ 896722-51-3 ]

6-Methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Similarity: 0.59

Piperazines

Chemical Structure| 330808-88-3

[ 330808-88-3 ]

2-(2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)phenyl)-5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one hydrochloride trihydrate

Similarity: 0.83

Chemical Structure| 1998216-49-1

[ 1998216-49-1 ]

2-Ethoxy-5-((4-ethylpiperazin-1-yl)sulfonyl)benzoic acid hydrochloride

Similarity: 0.56

Chemical Structure| 1093065-11-2

[ 1093065-11-2 ]

1-((3-Bromo-4-ethoxyphenyl)sulfonyl)-4-methylpiperazine

Similarity: 0.52

Chemical Structure| 1449413-05-1

[ 1449413-05-1 ]

Lithium 3-(2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl)-4-methoxy-7-(3-methyl-1H-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-1-ide

Similarity: 0.51