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

ID: ALA4102354

PubChem CID: 137659395

Max Phase: Preclinical

Molecular Formula: C27H28ClNO4

Molecular Weight: 465.98

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C27H28ClNO4/c1-18(2)33-24-12-13-25-20(16-24)14-15-29(27(30)19-4-6-21(28)7-5-19)26(25)17-32-23-10-8-22(31-3)9-11-23/h4-13,16,18,26H,14-15,17H2,1-3H3

Standard InChI Key:  ICIWVMGXMPGKCB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4102354

    ---

Associated Targets(non-human)

Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Grin1 Ionotropic glutamate receptor NMDA 1/2D (870 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 465.98Molecular Weight (Monoisotopic): 465.1707AlogP: 5.95#Rotatable Bonds: 7
Polar Surface Area: 48.00Molecular Species: NEUTRALHBA: 4HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.80CX LogD: 5.80
Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.43Np 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