SID134964694

ID: ALA2136015

Chembl Id: CHEMBL2136015

Cas Number: 742-01-8

PubChem CID: 95937

Max Phase: Preclinical

Molecular Formula: C21H18N2

Molecular Weight: 298.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C21H18N2/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/h1-15,21H,16H2

Standard InChI Key:  FGCZQOHSWGMVPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2136015

   1,3,5-Triphenyl-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: 298.39

Molecular Weight (Monoisotopic): 298.1470

AlogP: 5.04

#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: 4.87

CX LogP: 5.42

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.15

References

1. PubChem BioAssay data set, 

2. Samshuddin S, Narayana B, Sarojini BK, Khan MTH, Yathirajan HS, Raj CGD, Raghavendra R.  (2012)  Antimicrobial, analgesic, DPPH scavenging activities and molecular docking study of some 1,3,5-triaryl-2-pyrazolines,  21  (8): [10.1007/s00044-011-9735-9]

3. 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