N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-3-(methylthio)benzamide

ID: ALA4459317

Chembl Id: CHEMBL4459317

Cas Number: 922026-91-3

PubChem CID: 41710028

Max Phase: Preclinical

Molecular Formula: C16H19N3O2S

Molecular Weight: 317.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1cccc(C(=O)Nc2nnc(C3CCCCC3)o2)c1

Standard InChI:  InChI=1S/C16H19N3O2S/c1-22-13-9-5-8-12(10-13)14(20)17-16-19-18-15(21-16)11-6-3-2-4-7-11/h5,8-11H,2-4,6-7H2,1H3,(H,17,19,20)

Standard InChI Key:  SHSLJROBVUNMGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459317

   N-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-3-(methylsulfanyl)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: 317.41

Molecular Weight (Monoisotopic): 317.1198

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.91

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