ID: ALA4563994

Max Phase: Preclinical

Molecular Formula: C22H21ClN2O4S

Molecular Weight: 444.94

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCCc1ccccc1

Standard InChI:  InChI=1S/C22H21ClN2O4S/c23-19-9-5-4-8-17(19)14-22(26)25-18-10-11-20(21(15-18)30(24,27)28)29-13-12-16-6-2-1-3-7-16/h1-11,15H,12-14H2,(H,25,26)(H2,24,27,28)

Standard InChI Key:  KTEFLUPCJVSYJR-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: 444.94

Molecular Weight (Monoisotopic): 444.0911

AlogP: 3.79

#Rotatable Bonds: 8

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.53

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.63

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