ID: ALA5202223

Max Phase: Preclinical

Molecular Formula: C30H30ClN5O5S2

Molecular Weight: 640.19

Representations

Canonical SMILES:  C[C@H](c1ccc(-c2cc(Cl)ccc2-c2nc(=O)o[nH]2)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1

Standard InChI:  InChI=1S/C30H30ClN5O5S2/c1-16(18-4-6-19(7-5-18)24-14-21(31)10-13-23(24)27-33-30(38)41-34-27)36(15-17-2-3-17)29-32-25(26(42-29)20-8-9-20)28(37)35-43(39,40)22-11-12-22/h4-7,10,13-14,16-17,20,22H,2-3,8-9,11-12,15H2,1H3,(H,35,37)(H,33,34,38)/t16-/m1/s1

Standard InChI Key:  ICLNOMHYGSVFJE-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: 640.19

Molecular Weight (Monoisotopic): 639.1377

AlogP: 5.88

#Rotatable Bonds: 11

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: 0.32

CX LogP: 6.36

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: -0.79

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