Alternatived Products of [ 135679-88-8 ]
Product Details of [ 135679-88-8 ]
CAS No. : 135679-88-8
MDL No. : MFCD16621072
Formula :
C21 H37 N9 O5
Boiling Point :
-
Linear Structure Formula : -
InChI Key : BYWJFRMLHFQWSR-AJNGGQMLSA-N
M.W :
495.58
Pubchem ID : 11605666
Synonyms :
Calculated chemistry of [ 135679-88-8 ]
Physicochemical Properties
Num. heavy atoms :
35
Num. arom. heavy atoms :
0
Fraction Csp3 :
0.71
Num. rotatable bonds :
16
Num. H-bond acceptors :
7.0
Num. H-bond donors :
7.0
Molar Refractivity :
133.57
TPSA :
229.83 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-11.45 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.15
Log Po/w (XLOGP3) :
-3.0
Log Po/w (WLOGP) :
-4.1
Log Po/w (MLOGP) :
-2.58
Log Po/w (SILICOS-IT) :
-2.22
Consensus Log Po/w :
-2.15
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
2.0
Egan :
1.0
Muegge :
4.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
0.03
Solubility :
535.0 mg/ml ; 1.08 mol/l
Class :
Highly soluble
Log S (Ali) :
-1.26
Solubility :
27.0 mg/ml ; 0.0544 mol/l
Class :
Very soluble
Log S (SILICOS-IT) :
-1.16
Solubility :
34.6 mg/ml ; 0.0698 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
2.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
4.57
Safety of [ 135679-88-8 ]
Signal Word: Warning
Class: N/A
Precautionary Statements: P280-P305+P351+P338
UN#: N/A
Hazard Statements: H302
Packing Group: N/A
GHS Pictogram:
Application In Synthesis of [ 135679-88-8 ]
* 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 [ 135679-88-8 ]
1
[ CAS Unavailable ]
[ CAS Unavailable ]
[ CAS Unavailable ]
[ CAS Unavailable ]
[ 135679-88-8 ]
Yield Reaction Conditions Operation in experiment
48.43%
Stage #1: C18 H15 NO10 S2 (2-) *2Na(1+) With sodium hydrogencarbonate; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; ethyl cyanoglyoxylate-2-oxime In water; acetonitrile at 20℃; for 0.416667h;
Stage #2: With sodium hydroxide In water for 0.0833333h;
Stage #3: C17 H13 NO10 S2 (2-) *2Na(1+) ; C20 H17 NO10 S2 (2-) *2Na(1+) ; C21 H22 N4 O10 S2 (2-) *2Na(1+) Further stages;
Reference:
[1]Avrutina, Olga; Knauer, Sascha; Koch, Niklas; Kolmar, Harald; Meusinger, Reinhard; Uth, Christina
[Angewandte Chemie - International Edition, 2020, vol. 59, # 31, p. 12984 - 12990][Angew. Chem., 2020, vol. 132, # 31, p. 13084 - 13090,7]