ID: ALA4455821

Max Phase: Preclinical

Molecular Formula: C16H19N3O3

Molecular Weight: 301.35

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1

Standard InChI:  InChI=1S/C16H19N3O3/c1-21-13-9-7-11(8-10-13)14(20)17-16-19-18-15(22-16)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,19,20)

Standard InChI Key:  WUBJJSRIVWKHNZ-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: 301.35

Molecular Weight (Monoisotopic): 301.1426

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 77.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.26

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.80

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: -1.47

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