ID: ALA4442741

Max Phase: Preclinical

Molecular Formula: C16H15N3O4

Molecular Weight: 313.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)Oc1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1

Standard InChI:  InChI=1S/C16H15N3O4/c1-10(2)22-12-7-5-11(6-8-12)14(20)17-16-19-18-15(23-16)13-4-3-9-21-13/h3-10H,1-2H3,(H,17,19,20)

Standard InChI Key:  ABVGGODDWYWJNB-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: 313.31

Molecular Weight (Monoisotopic): 313.1063

AlogP: 3.37

#Rotatable Bonds: 5

Polar Surface Area: 90.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.17

CX Basic pKa:

CX LogP: 2.43

CX LogD: 2.42

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.10

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