N-(2-(2-(2-(4-methoxyphenyl)-2-oxoethyl)-2H-tetrazol-5-yl)phenyl)isonicotinamide

ID: ALA4578038

Chembl Id: CHEMBL4578038

PubChem CID: 1463717

Max Phase: Preclinical

Molecular Formula: C22H18N6O3

Molecular Weight: 414.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Cn2nnc(-c3ccccc3NC(=O)c3ccncc3)n2)cc1

Standard InChI:  InChI=1S/C22H18N6O3/c1-31-17-8-6-15(7-9-17)20(29)14-28-26-21(25-27-28)18-4-2-3-5-19(18)24-22(30)16-10-12-23-13-11-16/h2-13H,14H2,1H3,(H,24,30)

Standard InChI Key:  HWRCGFCIHQBQRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4578038

   N-[2-[2-[2-(4-methoxyphenyl)-2-oxoethyl]tetrazol-5-yl]phenyl]pyridine-4-carboxamide

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: 414.43

Molecular Weight (Monoisotopic): 414.1440

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 111.89

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.28

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.83

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