N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl)-4-(methyl)benzamide

ID: ALA4437081

Chembl Id: CHEMBL4437081

PubChem CID: 5215090

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1

Standard InChI:  InChI=1S/C20H19N3O2/c1-13-6-8-15(9-7-13)18(24)21-20-23-22-19(25-20)17-11-10-14-4-2-3-5-16(14)12-17/h6-12H,2-5H2,1H3,(H,21,23,24)

Standard InChI Key:  WADUBPFJLJLQRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437081

   4-methyl-N-(5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl)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: 333.39

Molecular Weight (Monoisotopic): 333.1477

AlogP: 4.18

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: ┄

CX LogP: 4.72

CX LogD: 4.72

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.56

References

1. Kaur J, Soto-Velasquez M, Ding Z, Ghanbarpour A, Lill MA, van Rijn RM, Watts VJ, Flaherty DP..  (2019)  Optimization of a 1,3,4-oxadiazole series for inhibition of Ca²⁺/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain.,  162  [PMID:30472604] [10.1016/j.ejmech.2018.11.036]

Source

Source(1):

• Scientific Literature