ID: ALA4557633

Max Phase: Preclinical

Molecular Formula: C26H20ClN3O4S

Molecular Weight: 505.98

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccccc3Cl)cc2)c2ccc3ccccc3c2N1

Standard InChI:  InChI=1S/C26H20ClN3O4S/c27-22-8-4-2-6-18(22)16-35(33,34)29-19-10-12-20(13-11-19)30-23-14-9-17-5-1-3-7-21(17)26(23)28-24(31)15-25(30)32/h1-14,29H,15-16H2,(H,28,31)

Standard InChI Key:  ONPKYJZBKMORKR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 505.98

Molecular Weight (Monoisotopic): 505.0863

AlogP: 5.44

#Rotatable Bonds: 5

Polar Surface Area: 95.58

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.90

CX Basic pKa:

CX LogP: 3.93

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.27

References

1. Werner S, Mesch S, Hillig RC, Ter Laak A, Klint J, Neagoe I, Laux-Biehlmann A, Dahllöf H, Bräuer N, Puetter V, Nubbemeyer R, Schulz S, Bairlein M, Zollner TM, Steinmeyer A..  (2019)  Discovery and Characterization of the Potent and Selective P2X4 Inhibitor N-[4-(3-Chlorophenoxy)-3-sulfamoylphenyl]-2-phenylacetamide (BAY-1797) and Structure-Guided Amelioration of Its CYP3A4 Induction Profile.,  62  (24): [PMID:31746599] [10.1021/acs.jmedchem.9b01304]

Source

Source(1):

• Scientific Literature