ID: ALA5178791

Max Phase: Preclinical

Molecular Formula: C32H35N5O6S2

Molecular Weight: 649.79

Representations

Canonical SMILES:  Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(C4CCOC4)s3)cc2)c1

Standard InChI:  InChI=1S/C32H35N5O6S2/c1-18-3-12-25(29-34-32(39)43-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-42-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12,15,19-20,23-24H,4-5,10-11,13-14,16-17H2,1-2H3,(H,36,38)(H,34,35,39)/t19-,23?/m1/s1

Standard InChI Key:  LURDVNVKASCGNM-HWYAHNCWSA-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: 649.79

Molecular Weight (Monoisotopic): 649.2029

AlogP: 5.17

#Rotatable Bonds: 11

Polar Surface Area: 147.49

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa: 0.17

CX LogP: 5.54

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.22

Np Likeness Score: -0.68

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