N-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)-4-(methyl)benzamide

ID: ALA4448799

Chembl Id: CHEMBL4448799

Cas Number: 865249-72-5

PubChem CID: 5048573

Max Phase: Preclinical

Molecular Formula: C16H12FN3O2

Molecular Weight: 297.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1

Standard InChI:  InChI=1S/C16H12FN3O2/c1-10-2-4-11(5-3-10)14(21)18-16-20-19-15(22-16)12-6-8-13(17)9-7-12/h2-9H,1H3,(H,18,20,21)

Standard InChI Key:  NZNZRCNFBVHISL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4448799

   N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-methylbenzamide

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: 297.29

Molecular Weight (Monoisotopic): 297.0914

AlogP: 3.44

#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: 3.41

CX LogD: 3.41

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -2.09

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