ID: ALA4062396

Max Phase: Preclinical

Molecular Formula: C28H24N2O2S

Molecular Weight: 452.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21)c1ccccc1

Standard InChI:  InChI=1S/C28H24N2O2S/c31-25-16-22(15-21-11-6-10-18-7-4-5-12-23(18)21)26(19-13-14-19)28-30(25)24(17-33-28)29-27(32)20-8-2-1-3-9-20/h1-12,16,19,24H,13-15,17H2,(H,29,32)

Standard InChI Key:  FYMQZLYNFUFPEO-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: 452.58

Molecular Weight (Monoisotopic): 452.1558

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 51.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.30

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