ID: ALA3087188

Max Phase: Preclinical

Molecular Formula: C9H14N2O3

Molecular Weight: 198.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nn(C2CCCCC2)c(=O)o1

Standard InChI:  InChI=1S/C9H14N2O3/c1-13-8-10-11(9(12)14-8)7-5-3-2-4-6-7/h7H,2-6H2,1H3

Standard InChI Key:  XHQPBLHFHYDOHE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 198.22

Molecular Weight (Monoisotopic): 198.1004

AlogP: 1.35

#Rotatable Bonds: 2

Polar Surface Area: 57.26

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.71

References

1. Patel JZ, Parkkari T, Laitinen T, Kaczor AA, Saario SM, Savinainen JR, Navia-Paldanius D, Cipriano M, Leppänen J, Koshevoy IO, Poso A, Fowler CJ, Laitinen JT, Nevalainen T..  (2013)  Chiral 1,3,4-oxadiazol-2-ones as highly selective FAAH inhibitors.,  56  (21): [PMID:24083878] [10.1021/jm400923s]

Source

Source(1):

• Scientific Literature