ID: ALA5196772

Max Phase: Preclinical

Molecular Formula: C35H43ClN4O4S2

Molecular Weight: 683.34

Representations

Canonical SMILES:  CCCCCCNC(=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/C35H43ClN4O4S2/c1-3-4-5-6-19-37-33(41)29-18-15-27(36)20-30(29)25-11-9-24(10-12-25)22(2)40(21-23-7-8-23)35-38-31(32(45-35)26-13-14-26)34(42)39-46(43,44)28-16-17-28/h9-12,15,18,20,22-23,26,28H,3-8,13-14,16-17,19,21H2,1-2H3,(H,37,41)(H,39,42)/t22-/m1/s1

Standard InChI Key:  QFOSCCFKIGQSEZ-JOCHJYFZSA-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: 683.34

Molecular Weight (Monoisotopic): 682.2414

AlogP: 7.85

#Rotatable Bonds: 16

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: 8.29

CX LogD: 7.35

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.95

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