2-(5-(4-butoxyphenyl)-2H-tetrazol-2-yl)-1-(4-chlorophenyl)ethanone

ID: ALA4458321

Chembl Id: CHEMBL4458321

PubChem CID: 3166734

Max Phase: Preclinical

Molecular Formula: C19H19ClN4O2

Molecular Weight: 370.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(-c2nnn(CC(=O)c3ccc(Cl)cc3)n2)cc1

Standard InChI:  InChI=1S/C19H19ClN4O2/c1-2-3-12-26-17-10-6-15(7-11-17)19-21-23-24(22-19)13-18(25)14-4-8-16(20)9-5-14/h4-11H,2-3,12-13H2,1H3

Standard InChI Key:  GHCDPXGZRJTVEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4458321

   2-[5-(4-Butoxyphenyl)tetrazol-2-yl]-1-(4-chlorophenyl)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.84

Molecular Weight (Monoisotopic): 370.1197

AlogP: 4.06

#Rotatable Bonds: 8

Polar Surface Area: 69.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 4.98

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.44

Np Likeness Score: -1.92

References

1. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(1):

• Scientific Literature