ID: ALA458595

Max Phase: Preclinical

Molecular Formula: C13H18N2O

Molecular Weight: 218.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)NC2CCC2)cc1C

Standard InChI:  InChI=1S/C13H18N2O/c1-9-6-7-12(8-10(9)2)15-13(16)14-11-4-3-5-11/h6-8,11H,3-5H2,1-2H3,(H2,14,15,16)

Standard InChI Key:  KSGBSMOJOHDKAS-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: 218.30

Molecular Weight (Monoisotopic): 218.1419

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.95

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -1.87

References

1. Jyrkkärinne J, Windshügel B, Rönkkö T, Tervo AJ, Küblbeck J, Lahtela-Kakkonen M, Sippl W, Poso A, Honkakoski P..  (2008)  Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship.,  51  (22): [PMID:18983136] [10.1021/jm800731b]

Source

Source(1):

• Scientific Literature