ID: ALA5191230

Max Phase: Preclinical

Molecular Formula: C31H35N5O5S2

Molecular Weight: 621.79

Representations

Canonical SMILES:  CCCc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(C)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C31H35N5O5S2/c1-4-5-26-27(29(37)35-43(39,40)23-13-14-23)32-30(42-26)36(17-20-7-8-20)19(3)21-9-11-22(12-10-21)25-16-18(2)6-15-24(25)28-33-31(38)41-34-28/h6,9-12,15-16,19-20,23H,4-5,7-8,13-14,17H2,1-3H3,(H,35,37)(H,33,34,38)/t19-/m1/s1

Standard InChI Key:  WUHLGMWDZVHPDW-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: 621.79

Molecular Weight (Monoisotopic): 621.2080

AlogP: 5.61

#Rotatable Bonds: 12

Polar Surface Area: 138.26

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: 0.41

CX LogP: 6.89

CX LogD: 5.00

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -0.74

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