ID: ALA5205236

Max Phase: Preclinical

Molecular Formula: C34H33N5O5S2

Molecular Weight: 655.80

Representations

Canonical SMILES:  Cc1ccc(-c2nc(=O)o[nH]2)c(-c2ccc([C@@H](C)N(CC3CC3)c3nc(C(=O)NS(=O)(=O)C4CC4)c(-c4ccccc4)s3)cc2)c1

Standard InChI:  InChI=1S/C34H33N5O5S2/c1-20-8-17-27(31-36-34(41)44-37-31)28(18-20)24-13-11-23(12-14-24)21(2)39(19-22-9-10-22)33-35-29(30(45-33)25-6-4-3-5-7-25)32(40)38-46(42,43)26-15-16-26/h3-8,11-14,17-18,21-22,26H,9-10,15-16,19H2,1-2H3,(H,38,40)(H,36,37,41)/t21-/m1/s1

Standard InChI Key:  IWBMMFILKHTAGC-OAQYLSRUSA-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: 655.80

Molecular Weight (Monoisotopic): 655.1923

AlogP: 6.33

#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: 3.63

CX Basic pKa:

CX LogP: 7.00

CX LogD: 5.11

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -0.73

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