ID: ALA5178138

Max Phase: Preclinical

Molecular Formula: C33H32N6O5S2

Molecular Weight: 656.79

Representations

Canonical SMILES:  Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(-c4cccnc4)s3)cc2)c1

Standard InChI:  InChI=1S/C33H32N6O5S2/c1-19-5-14-26(30-36-33(41)44-37-30)27(16-19)23-10-8-22(9-11-23)20(2)39(18-21-6-7-21)32-35-28(29(45-32)24-4-3-15-34-17-24)31(40)38-46(42,43)25-12-13-25/h3-5,8-11,14-17,20-21,25H,6-7,12-13,18H2,1-2H3,(H,38,40)(H,36,37,41)/t20-/m1/s1

Standard InChI Key:  FHPRJUSTOHXZIB-HXUWFJFHSA-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: 656.79

Molecular Weight (Monoisotopic): 656.1876

AlogP: 5.72

#Rotatable Bonds: 11

Polar Surface Area: 151.15

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.51

CX Basic pKa: 4.37

CX LogP: 4.97

CX LogD: 3.89

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -0.80

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