5-Chloro-2-(2-(3,4-dihydroisoquinolin-2(1H)-yl)ethyl)-2,3-dihydro-1H-inden-1-one hydrochloride

ID: ALA3898250

Chembl Id: CHEMBL3898250

PubChem CID: 134133604

Max Phase: Preclinical

Molecular Formula: C20H21Cl2NO

Molecular Weight: 325.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C1c2ccc(Cl)cc2CC1CCN1CCc2ccccc2C1

Standard InChI:  InChI=1S/C20H20ClNO.ClH/c21-18-5-6-19-17(12-18)11-15(20(19)23)8-10-22-9-7-14-3-1-2-4-16(14)13-22;/h1-6,12,15H,7-11,13H2;1H

Standard InChI Key:  CDKCTEJHUVKKNR-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

Calculated Properties

Molecular Weight: 325.84

Molecular Weight (Monoisotopic): 325.1233

AlogP: 4.14

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.14

CX LogP: 4.46

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.54

References

1. Ofori E, Zhu XY, Etukala JR, Bricker BA, Ablordeppey SY..  (2016)  Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors.,  24  (22): [PMID:27717652] [10.1016/j.bmc.2016.09.019]

Source

Source(1):

• Scientific Literature