ID: ALA4065148

Max Phase: Preclinical

Molecular Formula: C29H23N3O2S

Molecular Weight: 477.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(c1nnc(-c3ccccc3)o1)CS2

Standard InChI:  InChI=1S/C29H23N3O2S/c33-25-16-22(15-21-11-6-10-18-7-4-5-12-23(18)21)26(19-13-14-19)29-32(25)24(17-35-29)28-31-30-27(34-28)20-8-2-1-3-9-20/h1-12,16,19,24H,13-15,17H2

Standard InChI Key:  LTRPABMUTOFXPH-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: 477.59

Molecular Weight (Monoisotopic): 477.1511

AlogP: 6.21

#Rotatable Bonds: 5

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.58

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