ID: ALA4569107

Max Phase: Preclinical

Molecular Formula: C24H22ClN3O6S

Molecular Weight: 515.98

Molecule Type: Unknown

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccc(N2CCOCC2=O)cc1

Standard InChI:  InChI=1S/C24H22ClN3O6S/c25-20-4-2-1-3-16(20)13-23(29)27-17-5-10-21(22(14-17)35(26,31)32)34-19-8-6-18(7-9-19)28-11-12-33-15-24(28)30/h1-10,14H,11-13,15H2,(H,27,29)(H2,26,31,32)

Standard InChI Key:  QVNMVIWUFPKJTC-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: 515.98

Molecular Weight (Monoisotopic): 515.0918

AlogP: 3.32

#Rotatable Bonds: 7

Polar Surface Area: 128.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.40

CX Basic pKa:

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.93

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