ID: ALA4068904

Max Phase: Preclinical

Molecular Formula: C27H24N2O3S2

Molecular Weight: 488.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(NS(=O)(=O)c1ccccc1)CS2

Standard InChI:  InChI=1S/C27H24N2O3S2/c30-25-16-21(15-20-9-6-8-18-7-4-5-12-23(18)20)26(19-13-14-19)27-29(25)24(17-33-27)28-34(31,32)22-10-2-1-3-11-22/h1-12,16,19,24,28H,13-15,17H2

Standard InChI Key:  DIUQGJZPJRFTAK-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: 488.63

Molecular Weight (Monoisotopic): 488.1228

AlogP: 5.05

#Rotatable Bonds: 6

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: 10.12

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.54

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