ID: ALA3120676

Max Phase: Preclinical

Molecular Formula: C31H28ClN3O10

Molecular Weight: 638.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccccn3)cc(-c3ccc(Cl)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/C31H28ClN3O10/c1-16(36)41-15-26-27(42-17(2)37)28(43-18(3)38)29(44-19(4)39)31(45-26)35-25(24-7-5-6-12-34-24)13-22(23(14-33)30(35)40)20-8-10-21(32)11-9-20/h5-13,26-29,31H,15H2,1-4H3/t26-,27-,28+,29-,31-/m1/s1

Standard InChI Key:  LFPHQWJKQSFZFF-PAVKSNICSA-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: 638.03

Molecular Weight (Monoisotopic): 637.1463

AlogP: 3.36

#Rotatable Bonds: 8

Polar Surface Area: 173.11

Molecular Species: NEUTRAL

HBA: 13

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.87

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.26

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