5-{2-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-ethyl}-1H-benzotriazole

ID: ALA184770

Chembl Id: CHEMBL184770

PubChem CID: 10042602

Max Phase: Preclinical

Molecular Formula: C20H25N5

Molecular Weight: 335.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C

Standard InChI:  InChI=1S/C20H25N5/c1-15-4-3-5-20(16(15)2)25-12-10-24(11-13-25)9-8-17-6-7-18-19(14-17)22-23-21-18/h3-7,14H,8-13H2,1-2H3,(H,21,22,23)

Standard InChI Key:  IOUSMYRYFCYRJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA184770

   5-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethyl]-2H-benzotriazole

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: 335.46

Molecular Weight (Monoisotopic): 335.2110

AlogP: 2.94

#Rotatable Bonds: 4

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: 8.13

CX LogP: 3.83

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.71

References

1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S..  (2004)  Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential.,  14  (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005]

2. Jain ZJ, Kankate RS, Chaudhari BN, Kakad RD.  (2013)  Action of benzimidazolo-piperazinyl derivatives on dopamine receptors,  22  (2): [10.1007/s00044-012-0055-5]

Source

Source(1):

• Scientific Literature