ID: ALA4579583

Max Phase: Preclinical

Molecular Formula: C21H19ClN2O5S

Molecular Weight: 446.91

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Cl)cc2S(N)(=O)=O)c1

Standard InChI:  InChI=1S/C21H19ClN2O5S/c1-28-16-6-4-7-17(13-16)29-19-10-9-15(12-20(19)30(23,26)27)24-21(25)11-14-5-2-3-8-18(14)22/h2-10,12-13H,11H2,1H3,(H,24,25)(H2,23,26,27)

Standard InChI Key:  RDRRVCQEBQNSOY-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: 446.91

Molecular Weight (Monoisotopic): 446.0703

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 107.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.40

CX Basic pKa:

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.67

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