ID: ALA4515913

Max Phase: Preclinical

Molecular Formula: C15H16ClN3O2

Molecular Weight: 305.76

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1nnc(C2CCCCC2)o1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H16ClN3O2/c16-12-8-6-10(7-9-12)13(20)17-15-19-18-14(21-15)11-4-2-1-3-5-11/h6-9,11H,1-5H2,(H,17,19,20)

Standard InChI Key:  JFWBMROLIAMPRR-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: 305.76

Molecular Weight (Monoisotopic): 305.0931

AlogP: 4.02

#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: 9.12

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -1.79

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