Ethyl 3-(5-phenyl-2H-tetrazol-2-yl)propanoate

ID: ALA4173585

Chembl Id: CHEMBL4173585

PubChem CID: 43365476

Max Phase: Preclinical

Molecular Formula: C12H14N4O2

Molecular Weight: 246.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCn1nnc(-c2ccccc2)n1

Standard InChI:  InChI=1S/C12H14N4O2/c1-2-18-11(17)8-9-16-14-12(13-15-16)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Standard InChI Key:  HSUHCKHHACZXFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173585

   Ethyl 3-(5-phenyltetrazol-2-yl)propanoate

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: 246.27

Molecular Weight (Monoisotopic): 246.1117

AlogP: 1.29

#Rotatable Bonds: 5

Polar Surface Area: 69.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -2.03

References

1. Staniszewska M, Gizińska M, Mikulak E, Adamus K, Koronkiewicz M, Łukowska-Chojnacka E..  (2018)  New 1,5 and 2,5-disubstituted tetrazoles-dependent activity towards surface barrier of Candida albicans.,  145  [PMID:29324336] [10.1016/j.ejmech.2017.11.089]

Source

Source(1):

• Scientific Literature