ID: ALA4528857

Max Phase: Preclinical

Molecular Formula: C15H9F2N3O2

Molecular Weight: 301.25

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nnc(-c2ccc(F)cc2)o1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C15H9F2N3O2/c16-11-5-1-9(2-6-11)13(21)18-15-20-19-14(22-15)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21)

Standard InChI Key:  FUMHABBIKRABEF-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: 301.25

Molecular Weight (Monoisotopic): 301.0663

AlogP: 3.27

#Rotatable Bonds: 3

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: 8.87

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.81

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