(3-Chlorophenyl)(1-((4-methoxyphenoxy)methyl)-6-(piperidin-1-yl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA4073306

PubChem CID: 137640601

Max Phase: Preclinical

Molecular Formula: C29H31ClN2O3

Molecular Weight: 491.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C29H31ClN2O3/c1-34-25-9-11-26(12-10-25)35-20-28-27-13-8-24(31-15-3-2-4-16-31)19-21(27)14-17-32(28)29(33)22-6-5-7-23(30)18-22/h5-13,18-19,28H,2-4,14-17,20H2,1H3

Standard InChI Key:  FIDFOKXGSVPIKA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4073306

   ---

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: 491.03

Molecular Weight (Monoisotopic): 490.2023

AlogP: 6.16

#Rotatable Bonds: 6

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.22

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.04

References

1. Strong KL, Epplin MP, Bacsa J, Butch CJ, Burger PB, Menaldino DS, Traynelis SF, Liotta DC..  (2017)  The Structure-Activity Relationship of a Tetrahydroisoquinoline Class of N-Methyl-d-Aspartate Receptor Modulators that Potentiates GluN2B-Containing N-Methyl-d-Aspartate Receptors.,  60  (13): [PMID:28586221] [10.1021/acs.jmedchem.7b00239]

Source

Source(1):

• Scientific Literature