SID134964723

ID: ALA2132758

Chembl Id: CHEMBL2132758

Cas Number: 2574-33-6

PubChem CID: 349865

Max Phase: Preclinical

Molecular Formula: C22H20N2O

Molecular Weight: 328.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H20N2O/c1-25-20-14-12-18(13-15-20)22-16-21(17-8-4-2-5-9-17)23-24(22)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3

Standard InChI Key:  GBGBZODHBDYVBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2132758

   5-(4-Methoxyphenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole

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: 328.42

Molecular Weight (Monoisotopic): 328.1576

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 24.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.66

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -1.10

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