ID: ALA5203480

Max Phase: Preclinical

Molecular Formula: C28H28ClN5O5S2

Molecular Weight: 614.15

Representations

Canonical SMILES:  Cc1sc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)nc1C(=O)NS(=O)(=O)C1CC1

Standard InChI:  InChI=1S/C28H28ClN5O5S2/c1-15(18-5-7-19(8-6-18)23-13-20(29)9-12-22(23)25-31-28(36)39-32-25)34(14-17-3-4-17)27-30-24(16(2)40-27)26(35)33-41(37,38)21-10-11-21/h5-9,12-13,15,17,21H,3-4,10-11,14H2,1-2H3,(H,33,35)(H,31,32,36)/t15-/m1/s1

Standard InChI Key:  WJYGXBUCRKUVSG-OAHLLOKOSA-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: 614.15

Molecular Weight (Monoisotopic): 613.1220

AlogP: 5.31

#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: 3.65

CX Basic pKa: 0.50

CX LogP: 6.09

CX LogD: 4.19

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -0.91

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