2-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)-5-fluoro-2,3-dihydro-1H-inden-1-one

ID: ALA3958215

Chembl Id: CHEMBL3958215

PubChem CID: 134155116

Max Phase: Preclinical

Molecular Formula: C20H20FNO

Molecular Weight: 309.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(F)cc2CC1CCN1CCc2ccccc2C1

Standard InChI:  InChI=1S/C20H20FNO/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

Standard InChI Key:  QIGRVQBAYKSEIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3958215

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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: 309.38

Molecular Weight (Monoisotopic): 309.1529

AlogP: 3.63

#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: 8.11

CX LogP: 4.00

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -0.68

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