ID: ALA5182586

Max Phase: Preclinical

Molecular Formula: C30H33ClN4O4S2

Molecular Weight: 613.21

Representations

Canonical SMILES:  CNC(=O)c1ccc(Cl)cc1-c1ccc([C@@H](C)N(CC2CC2)c2nc(C(=O)NS(=O)(=O)C3CC3)c(C3CC3)s2)cc1

Standard InChI:  InChI=1S/C30H33ClN4O4S2/c1-17(19-5-7-20(8-6-19)25-15-22(31)11-14-24(25)28(36)32-2)35(16-18-3-4-18)30-33-26(27(40-30)21-9-10-21)29(37)34-41(38,39)23-12-13-23/h5-8,11,14-15,17-18,21,23H,3-4,9-10,12-13,16H2,1-2H3,(H,32,36)(H,34,37)/t17-/m1/s1

Standard InChI Key:  XGAYQWWZZYJXKF-QGZVFWFLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 613.21

Molecular Weight (Monoisotopic): 612.1632

AlogP: 5.90

#Rotatable Bonds: 11

Polar Surface Area: 108.47

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: 0.35

CX LogP: 6.08

CX LogD: 5.13

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -1.06

References

1. Imaizumi T, Otsubo S, Maemoto M, Kobayashi A, Komai M, Takada H, Sakaida Y, Otsubo N..  (2022)  Discovery and mechanistic study of thiazole-4-acylsulfonamide derivatives as potent and orally active ChemR23 inhibitors with a long-acting effect in cynomolgus monkeys.,  56  [PMID:35063894] [10.1016/j.bmc.2021.116587]

Source

Source(1):

• Scientific Literature