ID: ALA4589444

Max Phase: Preclinical

Molecular Formula: C19H21ClN2O4S

Molecular Weight: 408.91

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCC1

Standard InChI:  InChI=1S/C19H21ClN2O4S/c20-16-7-2-1-6-14(16)10-19(23)22-15-8-9-17(18(11-15)27(21,24)25)26-12-13-4-3-5-13/h1-2,6-9,11,13H,3-5,10,12H2,(H,22,23)(H2,21,24,25)

Standard InChI Key:  TVJYVEMKWGBUPS-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: 408.91

Molecular Weight (Monoisotopic): 408.0911

AlogP: 3.35

#Rotatable Bonds: 7

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: 3.32

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.86

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