(1-((4-Ethoxyphenoxy)methyl)-6-isopropoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-methoxyphenyl)methanone

ID: ALA4099243

PubChem CID: 137661857

Max Phase: Preclinical

Molecular Formula: C29H33NO5

Molecular Weight: 475.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(OC)c2)cc1

Standard InChI:  InChI=1S/C29H33NO5/c1-5-33-23-9-11-24(12-10-23)34-19-28-27-14-13-26(35-20(2)3)17-21(27)15-16-30(28)29(31)22-7-6-8-25(18-22)32-4/h6-14,17-18,20,28H,5,15-16,19H2,1-4H3

Standard InChI Key:  QEYYTYQWSGZIFX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4099243

   ---

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: 475.59

Molecular Weight (Monoisotopic): 475.2359

AlogP: 5.70

#Rotatable Bonds: 9

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.40

CX LogD: 5.40

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.86

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