2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol

ID: ALA145760

Chembl Id: CHEMBL145760

PubChem CID: 10518033

Max Phase: Preclinical

Molecular Formula: C16H16N4O2

Molecular Weight: 296.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCCn1nnc(-c2ccc(OCc3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C16H16N4O2/c21-11-10-20-18-16(17-19-20)14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-9,21H,10-12H2

Standard InChI Key:  ZQQMCPMRGQMXQX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA145760

   2-[5-(4-Benzyloxy-phenyl)-tetrazol-2-yl]-ethanol

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: 296.33

Molecular Weight (Monoisotopic): 296.1273

AlogP: 1.91

#Rotatable Bonds: 6

Polar Surface Area: 73.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.62

References

1. Lebreton L, Curet O, Gueddari S, Mazouz F, Bernard S, Burstein C, Milcent R..  (1995)  Selective and potent monoamine oxidase type B inhibitors: 2-substituted 5-aryltetrazole derivatives.,  38  (24): [PMID:7490728] [10.1021/jm00024a006]

2. Tripathi AC, Upadhyay S, Paliwal S, Saraf SK..  (2018)  Privileged scaffolds as MAO inhibitors: Retrospect and prospects.,  145  [PMID:29335210] [10.1016/j.ejmech.2018.01.003]

Source

Source(1):

• Scientific Literature