ID: ALA458167

Max Phase: Preclinical

Molecular Formula: C17H28N2O

Molecular Weight: 276.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCNC(=O)Nc1c(C)cccc1C(C)(C)C

Standard InChI:  InChI=1S/C17H28N2O/c1-6-7-8-12-18-16(20)19-15-13(2)10-9-11-14(15)17(3,4)5/h9-11H,6-8,12H2,1-5H3,(H2,18,19,20)

Standard InChI Key:  BJGVRDFACGNXBM-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: 276.42

Molecular Weight (Monoisotopic): 276.2202

AlogP: 4.60

#Rotatable Bonds: 5

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: 13.75

CX Basic pKa:

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.18

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