ID: ALA5183095

Max Phase: Preclinical

Molecular Formula: C27H28ClN5O5S2

Molecular Weight: 602.14

Representations

Canonical SMILES:  CCS(=O)(=O)NC(=O)c1nc(N(CC2CC2)[C@H](C)c2ccc(-c3cc(Cl)ccc3-c3nc(=O)o[nH]3)cc2)sc1C

Standard InChI:  InChI=1S/C27H28ClN5O5S2/c1-4-40(36,37)32-25(34)23-16(3)39-26(29-23)33(14-17-5-6-17)15(2)18-7-9-19(10-8-18)22-13-20(28)11-12-21(22)24-30-27(35)38-31-24/h7-13,15,17H,4-6,14H2,1-3H3,(H,32,34)(H,30,31,35)/t15-/m1/s1

Standard InChI Key:  MPSZZEIWORIIPB-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: 602.14

Molecular Weight (Monoisotopic): 601.1220

AlogP: 5.17

#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: 3.68

CX Basic pKa: 0.50

CX LogP: 5.83

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.97

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