4-methoxy-N-(4-(2-(2-(5-methylisoxazol-3-ylamino)-2-oxoethyl)-2H-tetrazol-5-yl)phenyl)benzamide

ID: ALA4444541

Chembl Id: CHEMBL4444541

PubChem CID: 1440076

Max Phase: Preclinical

Molecular Formula: C21H19N7O4

Molecular Weight: 433.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2ccc(-c3nnn(CC(=O)Nc4cc(C)on4)n3)cc2)cc1

Standard InChI:  InChI=1S/C21H19N7O4/c1-13-11-18(26-32-13)23-19(29)12-28-25-20(24-27-28)14-3-7-16(8-4-14)22-21(30)15-5-9-17(31-2)10-6-15/h3-11H,12H2,1-2H3,(H,22,30)(H,23,26,29)

Standard InChI Key:  WKSJGNUFSGDPBL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4444541

   4-methoxy-N-[4-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]tetrazol-5-yl]phenyl]benzamide

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: 433.43

Molecular Weight (Monoisotopic): 433.1499

AlogP: 2.54

#Rotatable Bonds: 7

Polar Surface Area: 137.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.77

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -2.51

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