ID: ALA5170854

Max Phase: Preclinical

Molecular Formula: C31H35ClN4O5S2

Molecular Weight: 643.23

Representations

Canonical SMILES:  CCONC(=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/C31H35ClN4O5S2/c1-3-41-34-29(37)25-15-12-23(32)16-26(25)21-8-6-20(7-9-21)18(2)36(17-19-4-5-19)31-33-27(28(42-31)22-10-11-22)30(38)35-43(39,40)24-13-14-24/h6-9,12,15-16,18-19,22,24H,3-5,10-11,13-14,17H2,1-2H3,(H,34,37)(H,35,38)/t18-/m1/s1

Standard InChI Key:  ZHKNZBBCHQBNCF-GOSISDBHSA-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: 643.23

Molecular Weight (Monoisotopic): 642.1737

AlogP: 6.22

#Rotatable Bonds: 13

Polar Surface Area: 117.70

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: 0.32

CX LogP: 6.58

CX LogD: 5.64

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -1.12

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