ID: ALA4098631

Max Phase: Preclinical

Molecular Formula: C30H24N2OS2

Molecular Weight: 492.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(Cc2cccc3ccccc23)c(C2CC2)c2n1C(c1nc(-c3ccccc3)cs1)CS2

Standard InChI:  InChI=1S/C30H24N2OS2/c33-27-16-23(15-22-11-6-10-19-7-4-5-12-24(19)22)28(21-13-14-21)30-32(27)26(18-35-30)29-31-25(17-34-29)20-8-2-1-3-9-20/h1-12,16-17,21,26H,13-15,18H2

Standard InChI Key:  IRGSCPOOCLVXOW-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: 492.67

Molecular Weight (Monoisotopic): 492.1330

AlogP: 7.29

#Rotatable Bonds: 5

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.04

CX LogP: 6.87

CX LogD: 6.87

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.44

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