SID47194922

ID: ALA1395907

Chembl Id: CHEMBL1395907

PubChem CID: 3393623

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C(N2CCCCC2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C15H15NO2/c17-14-10-13(16-8-4-1-5-9-16)11-6-2-3-7-12(11)15(14)18/h2-3,6-7,10H,1,4-5,8-9H2

Standard InChI Key:  CJXORYYEEAJZSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1395907

   4-Piperidin-1-ylnaphthalene-1,2-dione

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

Calculated Properties

Molecular Weight: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 2.28

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays