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

ID: ALA4096621

PubChem CID: 137655759

Max Phase: Preclinical

Molecular Formula: C30H32ClNO4

Molecular Weight: 506.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCC2c3ccc(OC4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C30H32ClNO4/c1-34-24-10-12-25(13-11-24)35-20-29-28-15-14-27(36-26-8-3-2-4-9-26)19-21(28)16-17-32(29)30(33)22-6-5-7-23(31)18-22/h5-7,10-15,18-19,26,29H,2-4,8-9,16-17,20H2,1H3

Standard InChI Key:  RTHKAPCARYLAJL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4096621

   ---

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: 506.04

Molecular Weight (Monoisotopic): 505.2020

AlogP: 6.88

#Rotatable Bonds: 7

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.59

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