SID134964716

ID: ALA2137785

Chembl Id: CHEMBL2137785

Cas Number: 2183-27-9

PubChem CID: 626614

Max Phase: Preclinical

Molecular Formula: C21H16N2

Molecular Weight: 296.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C21H16N2/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23(22-20)19-14-8-3-9-15-19/h1-16H

Standard InChI Key:  YQDSXDPQYUXRDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2137785

   1,3,5-Triphenylpyrazole

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

Calculated Properties

Molecular Weight: 296.37

Molecular Weight (Monoisotopic): 296.1313

AlogP: 5.21

#Rotatable Bonds: 3

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: -1.11

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