ID: ALA3120589

Max Phase: Preclinical

Molecular Formula: C28H26N2O10S2

Molecular Weight: 614.65

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H26N2O10S2/c1-14(31)36-13-21-24(37-15(2)32)25(38-16(3)33)26(39-17(4)34)28(40-21)30-20(23-8-6-10-42-23)11-18(19(12-29)27(30)35)22-7-5-9-41-22/h5-11,21,24-26,28H,13H2,1-4H3/t21-,24-,25+,26-,28-/m1/s1

Standard InChI Key:  XTJZCZAFVQWPFH-ZKPBLSLZSA-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: 614.65

Molecular Weight (Monoisotopic): 614.1029

AlogP: 3.43

#Rotatable Bonds: 8

Polar Surface Area: 160.22

Molecular Species: NEUTRAL

HBA: 14

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: 0.13

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