ID: ALA4562061

Max Phase: Preclinical

Molecular Formula: C13H9N3O3

Molecular Weight: 255.23

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nnc(-c2ccco2)o1)c1ccccc1

Standard InChI:  InChI=1S/C13H9N3O3/c17-11(9-5-2-1-3-6-9)14-13-16-15-12(19-13)10-7-4-8-18-10/h1-8H,(H,14,16,17)

Standard InChI Key:  LXUXRBCWMPXZKA-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: 255.23

Molecular Weight (Monoisotopic): 255.0644

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 81.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa:

CX LogP: 1.82

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -2.17

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