6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one

ID: ALA119524

Chembl Id: CHEMBL119524

PubChem CID: 9797512

Max Phase: Preclinical

Molecular Formula: C20H28N2O2

Molecular Weight: 328.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O

Standard InChI:  InChI=1S/C20H28N2O2/c1-21(2)14-17-7-3-4-11-22(17)20(24)13-15-9-10-18-16(12-15)6-5-8-19(18)23/h9-10,12,17H,3-8,11,13-14H2,1-2H3/t17-/m0/s1

Standard InChI Key:  JTFLWBZDYNOXOR-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA119524

   6-[2-((S)-2-Dimethylaminomethyl-piperidin-1-yl)-2-oxo-ethyl]-3,4-dihydro-2H-naphthalen-1-one

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: 328.46

Molecular Weight (Monoisotopic): 328.2151

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.71

CX LogP: 2.49

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.74

References

1. Giardina G, Clarke GD, Dondio G, Petrone G, Sbacchi M, Vecchietti V..  (1994)  Selective kappa-opioid agonists: synthesis and structure-activity relationships of piperidines incorporating on oxo-containing acyl group.,  37  (21): [PMID:7932577] [10.1021/jm00047a006]

Source

Source(1):

• Scientific Literature