ID: ALA1684781

Max Phase: Preclinical

Molecular Formula: C15H14N2

Molecular Weight: 222.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C2=NNC(c3ccccc3)C2)cc1

Standard InChI:  InChI=1S/C15H14N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-10,14,16H,11H2

Standard InChI Key:  VJFQJTFADLQQNS-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: 222.29

Molecular Weight (Monoisotopic): 222.1157

AlogP: 3.13

#Rotatable Bonds: 2

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.89

CX LogP: 3.19

CX LogD: 3.19

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: -0.58

References

1. Nepali K, Singh G, Turan A, Agarwal A, Sapra S, Kumar R, Banerjee UC, Verma PK, Satti NK, Gupta MK, Suri OP, Dhar KL..  (2011)  A rational approach for the design and synthesis of 1-acetyl-3,5-diaryl-4,5-dihydro(1H)pyrazoles as a new class of potential non-purine xanthine oxidase inhibitors.,  19  (6): [PMID:21353569] [10.1016/j.bmc.2011.01.058]

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(1):

• Scientific Literature