ID: ALA4066631

Max Phase: Preclinical

Molecular Formula: C30H26N2O3S

Molecular Weight: 494.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNC(=O)C1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21)c1ccccc1

Standard InChI:  InChI=1S/C30H26N2O3S/c33-26(20-8-2-1-3-9-20)17-31-29(35)25-18-36-30-28(21-13-14-21)23(16-27(34)32(25)30)15-22-11-6-10-19-7-4-5-12-24(19)22/h1-12,16,21,25H,13-15,17-18H2,(H,31,35)

Standard InChI Key:  XVQBNIJLAXKZRH-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: 494.62

Molecular Weight (Monoisotopic): 494.1664

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 68.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.72

CX Basic pKa:

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.32

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