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

ID: ALA183776

Chembl Id: CHEMBL183776

PubChem CID: 10088453

Max Phase: Preclinical

Molecular Formula: C19H23N5O

Molecular Weight: 337.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1

Standard InChI:  InChI=1S/C19H23N5O/c1-25-19-5-3-2-4-18(19)24-12-10-23(11-13-24)9-8-15-6-7-16-17(14-15)21-22-20-16/h2-7,14H,8-13H2,1H3,(H,20,21,22)

Standard InChI Key:  QOTYCLIFPPZNAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA183776

   5-[2-[4-(2-methoxyphenyl)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: 337.43

Molecular Weight (Monoisotopic): 337.1903

AlogP: 2.33

#Rotatable Bonds: 5

Polar Surface Area: 57.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.85

CX Basic pKa: 7.89

CX LogP: 2.77

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -1.60

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