SID134964706

ID: ALA2130993

Chembl Id: CHEMBL2130993

Cas Number: 15206-66-3

PubChem CID: 2729183

Max Phase: Preclinical

Molecular Formula: C22H20N2

Molecular Weight: 312.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H20N2/c1-17-12-14-19(15-13-17)22-16-21(18-8-4-2-5-9-18)23-24(22)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3

Standard InChI Key:  ZDTNKHNZNGPMJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2130993

   3-(4-Methylphenyl)-2,5-diphenyl-3,4-dihydropyrazole

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: 312.42

Molecular Weight (Monoisotopic): 312.1626

AlogP: 5.35

#Rotatable Bonds: 3

Polar Surface Area: 15.60

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.93

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -1.25

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