ID: ALA5199589

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O5S2

Molecular Weight: 628.18

Representations

Canonical SMILES:  Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(=O)(=O)C1(C)CC1

Standard InChI:  InChI=1S/C29H30ClN5O5S2/c1-16(19-6-8-20(9-7-19)23-14-21(30)10-11-22(23)25-32-28(37)40-33-25)35(15-18-4-5-18)27-31-24(17(2)41-27)26(36)34-42(38,39)29(3)12-13-29/h6-11,14,16,18H,4-5,12-13,15H2,1-3H3,(H,34,36)(H,32,33,37)/t16-/m1/s1

Standard InChI Key:  VQPAAKXRJGBDAO-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: 628.18

Molecular Weight (Monoisotopic): 627.1377

AlogP: 5.70

#Rotatable Bonds: 10

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: 3.63

CX Basic pKa: 0.50

CX LogP: 6.52

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.59

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