(3-Chlorophenyl)(1-((4-ethoxyphenoxy)methyl)-6-morpholino-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA4086214

PubChem CID: 137644792

Max Phase: Preclinical

Molecular Formula: C29H31ClN2O4

Molecular Weight: 507.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C29H31ClN2O4/c1-2-35-25-7-9-26(10-8-25)36-20-28-27-11-6-24(31-14-16-34-17-15-31)19-21(27)12-13-32(28)29(33)22-4-3-5-23(30)18-22/h3-11,18-19,28H,2,12-17,20H2,1H3

Standard InChI Key:  CCPBLUBEOMNCPL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4086214

   ---

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: 507.03

Molecular Weight (Monoisotopic): 506.1972

AlogP: 5.39

#Rotatable Bonds: 7

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.43

Np Likeness Score: -1.24

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