ID: ALA5186335

Max Phase: Preclinical

Molecular Formula: C32H31N5O5S3

Molecular Weight: 661.83

Representations

Canonical SMILES:  Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(-c4ccsc4)s3)cc2)c1

Standard InChI:  InChI=1S/C32H31N5O5S3/c1-18-3-12-25(29-34-32(39)42-35-29)26(15-18)22-8-6-21(7-9-22)19(2)37(16-20-4-5-20)31-33-27(28(44-31)23-13-14-43-17-23)30(38)36-45(40,41)24-10-11-24/h3,6-9,12-15,17,19-20,24H,4-5,10-11,16H2,1-2H3,(H,36,38)(H,34,35,39)/t19-/m1/s1

Standard InChI Key:  ZJJICUBHZLDPGF-LJQANCHMSA-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: 661.83

Molecular Weight (Monoisotopic): 661.1487

AlogP: 6.39

#Rotatable Bonds: 11

Polar Surface Area: 138.26

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.63

CX Basic pKa:

CX LogP: 6.78

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: -1.03

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