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[ CAS No. 130370-60-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 130370-60-4
Chemical Structure| 130370-60-4
Structure of 130370-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130370-60-4 ]

CAS No. :130370-60-4 MDL No. :MFCD00866533
Formula : C23H31N3O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :XFILPEOLDIKJHX-QYZOEREBSA-N
M.W : 477.64 Pubchem ID :5362422
Synonyms :
BB94

Calculated chemistry of [ 130370-60-4 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.43
Num. rotatable bonds : 15
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 127.95
TPSA : 161.07 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.05
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 3.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.3
Solubility : 0.0238 mg/ml ; 0.0000499 mol/l
Class : Moderately soluble
Log S (Ali) : -6.62
Solubility : 0.000115 mg/ml ; 0.000000241 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.000348 mg/ml ; 0.000000729 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.76

Safety of [ 130370-60-4 ]

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

Application In Synthesis of [ 130370-60-4 ]

* 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 [ 130370-60-4 ]

[ 130370-60-4 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 130370-82-0 ]
  • [ 130370-60-4 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; 1-hydroxy-7-aza-benzotriazole; diethylcarbamazine; hydroxylamine hydrochloride In N,N-dimethyl-formamide Ambient temperature;
  • 2
  • [ CAS Unavailable ]
  • [ 130370-60-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: DEC, HOBt / dimethylformamide / Ambient temperature 2: TFA, MDC / Ambient temperature 3: Et3N / methanol / 60 °C 4: NH2OH*HCl, DEC, HOAt, N-methylmorpholine / dimethylformamide / Ambient temperature
  • 3
  • [ 145339-42-0 ]
  • [ 130370-60-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: DEC, HOBt / dimethylformamide / Ambient temperature 2: TFA, MDC / Ambient temperature 3: Et3N / methanol / 60 °C 4: NH2OH*HCl, DEC, HOAt, N-methylmorpholine / dimethylformamide / Ambient temperature
  • 4
  • [ 198409-67-5 ]
  • [ 130370-60-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Et3N / methanol / 60 °C 2: NH2OH*HCl, DEC, HOAt, N-methylmorpholine / dimethylformamide / Ambient temperature
  • 5
  • [ 908350-11-8 ]
  • [ 130370-60-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: TFA, MDC / Ambient temperature 2: Et3N / methanol / 60 °C 3: NH2OH*HCl, DEC, HOAt, N-methylmorpholine / dimethylformamide / Ambient temperature
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