ID: ALA2431364

Max Phase: Preclinical

Molecular Formula: C23H26N4O4S

Molecular Weight: 454.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[nH]c2=O)cc1C(C)(C)C

Standard InChI:  InChI=1S/C23H26N4O4S/c1-23(2,3)19-13-17(20-22(28)26-25-14-24-20)12-16(21(19)31-4)9-6-15-7-10-18(11-8-15)27-32(5,29)30/h6-14,27H,1-5H3,(H,26,28)/b9-6+

Standard InChI Key:  XAICPAJWJNBPFA-RMKNXTFCSA-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: 454.55

Molecular Weight (Monoisotopic): 454.1675

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 114.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.79

References

1. Schoenfeld RC, Bourdet DL, Brameld KA, Chin E, de Vicente J, Fung A, Harris SF, Lee EK, Le Pogam S, Leveque V, Li J, Lui AS, Najera I, Rajyaguru S, Sangi M, Steiner S, Talamas FX, Taygerly JP, Zhao J..  (2013)  Discovery of a novel series of potent non-nucleoside inhibitors of hepatitis C virus NS5B.,  56  (20): [PMID:24069953] [10.1021/jm401266k]

Source

Source(1):

• Scientific Literature