ID: ALA2143048

Max Phase: Preclinical

Molecular Formula: C21H17ClN2

Molecular Weight: 332.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1

Standard InChI:  InChI=1S/C21H17ClN2/c22-18-13-11-17(12-14-18)21-15-20(16-7-3-1-4-8-16)23-24(21)19-9-5-2-6-10-19/h1-14,21H,15H2

Standard InChI Key:  XPFDBXDITJUQMV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 332.83

Molecular Weight (Monoisotopic): 332.1080

AlogP: 5.70

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.31

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

2. Raghav N, Singh M..  (2014)  SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H.,  22  (15): [PMID:24913985] [10.1016/j.bmc.2014.05.037]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays