2-(5-(4-butoxyphenyl)-2H-tetrazol-2-yl)-N-(2-methylnaphthalen-1-yl)acetamide

ID: ALA4582597

Chembl Id: CHEMBL4582597

PubChem CID: 3136444

Max Phase: Preclinical

Molecular Formula: C24H25N5O2

Molecular Weight: 415.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(-c2nnn(CC(=O)Nc3c(C)ccc4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C24H25N5O2/c1-3-4-15-31-20-13-11-19(12-14-20)24-26-28-29(27-24)16-22(30)25-23-17(2)9-10-18-7-5-6-8-21(18)23/h5-14H,3-4,15-16H2,1-2H3,(H,25,30)

Standard InChI Key:  IWGDWZCXISBDLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4582597

   2-[5-(4-butoxyphenyl)tetrazol-2-yl]-N-(2-methylnaphthalen-1-yl)acetamide

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: 415.50

Molecular Weight (Monoisotopic): 415.2008

AlogP: 4.62

#Rotatable Bonds: 8

Polar Surface Area: 81.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.71

CX Basic pKa: ┄

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.80

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