2-(5-(4'-methoxybiphenyl-4-yl)-2H-tetrazol-2-yl)-1-phenylethanone

ID: ALA4551614

Chembl Id: CHEMBL4551614

PubChem CID: 1169419

Max Phase: Preclinical

Molecular Formula: C22H18N4O2

Molecular Weight: 370.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(-c3nnn(CC(=O)c4ccccc4)n3)cc2)cc1

Standard InChI:  InChI=1S/C22H18N4O2/c1-28-20-13-11-17(12-14-20)16-7-9-19(10-8-16)22-23-25-26(24-22)15-21(27)18-5-3-2-4-6-18/h2-14H,15H2,1H3

Standard InChI Key:  HGIFETIPVWYHCH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551614

   2-[5-[4-(4-Methoxyphenyl)phenyl]tetrazol-2-yl]-1-phenylethanone

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: 370.41

Molecular Weight (Monoisotopic): 370.1430

AlogP: 3.90

#Rotatable Bonds: 6

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: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.47

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