2-(2-(3,4-Dihydronaphthalen-2-yl)ethyl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA3970994

Chembl Id: CHEMBL3970994

PubChem CID: 134154387

Max Phase: Preclinical

Molecular Formula: C21H23N

Molecular Weight: 289.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21

Standard InChI:  InChI=1S/C21H23N/c1-3-7-20-15-17(9-10-18(20)5-1)11-13-22-14-12-19-6-2-4-8-21(19)16-22/h1-8,15H,9-14,16H2

Standard InChI Key:  UXAXXXXPTUTANS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3970994

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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: 289.42

Molecular Weight (Monoisotopic): 289.1830

AlogP: 4.46

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 4.87

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.20

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