ID: ALA3120588

Max Phase: Preclinical

Molecular Formula: C33H34N2O10S

Molecular Weight: 650.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](n2c(-c3cccs3)cc(-c3ccc(C(C)C)cc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C33H34N2O10S/c1-17(2)22-9-11-23(12-10-22)24-14-26(28-8-7-13-46-28)35(32(40)25(24)15-34)33-31(44-21(6)39)30(43-20(5)38)29(42-19(4)37)27(45-33)16-41-18(3)36/h7-14,17,27,29-31,33H,16H2,1-6H3/t27-,29-,30+,31-,33-/m1/s1

Standard InChI Key:  NQRBPMMBKGALGC-FLIKSIBWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 650.71

Molecular Weight (Monoisotopic): 650.1934

AlogP: 4.49

#Rotatable Bonds: 9

Polar Surface Area: 160.22

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.24

Np Likeness Score: 0.05

References

1. Abou-Elkhair RA, Moustafa AH, Haikal AZ, Ibraheem AM..  (2014)  Synthesis and biological evaluation of 2-oxonicotinonitriles and 2-oxonicotinonitrile based nucleoside analogues.,  74  [PMID:24486419] [10.1016/j.ejmech.2013.12.055]

Source

Source(1):

• Scientific Literature