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

ID: ALA4093976

PubChem CID: 137655880

Max Phase: Preclinical

Molecular Formula: C28H29ClN2O4

Molecular Weight: 493.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OCC2c3ccc(N4CCOCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C28H29ClN2O4/c1-33-24-6-8-25(9-7-24)35-19-27-26-10-5-23(30-13-15-34-16-14-30)18-20(26)11-12-31(27)28(32)21-3-2-4-22(29)17-21/h2-10,17-18,27H,11-16,19H2,1H3

Standard InChI Key:  MAGDIRHBMDBMBD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4093976

   ---

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: 493.00

Molecular Weight (Monoisotopic): 492.1816

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.10

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.17

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