ID: ALA5206062

Max Phase: Preclinical

Molecular Formula: C29H31ClN4O4S2

Molecular Weight: 599.18

Representations

Canonical SMILES:  C[C@H](c1ccc(-c2cc(Cl)ccc2C(N)=O)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1

Standard InChI:  InChI=1S/C29H31ClN4O4S2/c1-16(18-4-6-19(7-5-18)24-14-21(30)10-13-23(24)27(31)35)34(15-17-2-3-17)29-32-25(26(39-29)20-8-9-20)28(36)33-40(37,38)22-11-12-22/h4-7,10,13-14,16-17,20,22H,2-3,8-9,11-12,15H2,1H3,(H2,31,35)(H,33,36)/t16-/m1/s1

Standard InChI Key:  RNAAQPBCOGXBRH-MRXNPFEDSA-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: 599.18

Molecular Weight (Monoisotopic): 598.1475

AlogP: 5.64

#Rotatable Bonds: 11

Polar Surface Area: 122.46

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: 0.38

CX LogP: 5.85

CX LogD: 4.91

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.02

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