ID: ALA4075283

Max Phase: Preclinical

Molecular Formula: C30H26N4OS

Molecular Weight: 490.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(-c2n[nH]c(C3CSc4c(C5CC5)c(Cc5cccc6ccccc56)cc(=O)n43)n2)c1

Standard InChI:  InChI=1S/C30H26N4OS/c1-18-6-4-10-22(14-18)28-31-29(33-32-28)25-17-36-30-27(20-12-13-20)23(16-26(35)34(25)30)15-21-9-5-8-19-7-2-3-11-24(19)21/h2-11,14,16,20,25H,12-13,15,17H2,1H3,(H,31,32,33)

Standard InChI Key:  WANIUJJPGNPWCQ-UHFFFAOYSA-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: 490.63

Molecular Weight (Monoisotopic): 490.1827

AlogP: 6.26

#Rotatable Bonds: 5

Polar Surface Area: 63.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.70

CX Basic pKa: 1.65

CX LogP: 6.79

CX LogD: 6.77

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -0.83

References

1. Good JAD, Kulén M, Silver J, Krishnan KS, Bahnan W, Núñez-Otero C, Nilsson I, Wede E, de Groot E, Gylfe Å, Bergström S, Almqvist F, Almqvist F..  (2017)  Thiazolino 2-Pyridone Amide Isosteres As Inhibitors of Chlamydia trachomatis Infectivity.,  60  (22): [PMID:29053275] [10.1021/acs.jmedchem.7b00716]

Source

Source(1):

• Scientific Literature