ID: ALA4438331

Max Phase: Preclinical

Molecular Formula: C17H21N3O2

Molecular Weight: 299.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CCc1ccc(C(=O)Nc2nnc(C3CCCCC3)o2)cc1

Standard InChI:  InChI=1S/C17H21N3O2/c1-2-12-8-10-13(11-9-12)15(21)18-17-20-19-16(22-17)14-6-4-3-5-7-14/h8-11,14H,2-7H2,1H3,(H,18,20,21)

Standard InChI Key:  VYWJXDBRSPQELI-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: 299.37

Molecular Weight (Monoisotopic): 299.1634

AlogP: 3.93

#Rotatable Bonds: 4

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: 9.77

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -1.60

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