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

ID: ALA4467466

Chembl Id: CHEMBL4467466

Cas Number: 887886-34-2

PubChem CID: 3292510

Max Phase: Preclinical

Molecular Formula: C20H16F3N3O2

Molecular Weight: 387.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C20H16F3N3O2/c21-20(22,23)16-7-3-6-14(11-16)17(27)24-19-26-25-18(28-19)15-9-8-12-4-1-2-5-13(12)10-15/h3,6-11H,1-2,4-5H2,(H,24,26,27)

Standard InChI Key:  OMGSGECDYZOYPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467466

   N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)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: 387.36

Molecular Weight (Monoisotopic): 387.1195

AlogP: 4.89

#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: 9.08

CX Basic pKa: ┄

CX LogP: 5.09

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.74

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