ID: ALA4442687

Max Phase: Preclinical

Molecular Formula: C17H14FN3O2

Molecular Weight: 311.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1

Standard InChI:  InChI=1S/C17H14FN3O2/c1-2-11-3-5-12(6-4-11)15(22)19-17-21-20-16(23-17)13-7-9-14(18)10-8-13/h3-10H,2H2,1H3,(H,19,21,22)

Standard InChI Key:  IHIMANSEDIEYOW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 311.32

Molecular Weight (Monoisotopic): 311.1070

AlogP: 3.69

#Rotatable Bonds: 4

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.79

CX Basic pKa:

CX LogP: 3.86

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -2.01

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