(1-((4-Ethoxyphenoxy)methyl)-6-isopropoxy-3,4-dihydroisoquinolin-2(1H)-yl)(3-(trifluoromethyl)phenyl)methanethione

ID: ALA4099510

PubChem CID: 122538004

Max Phase: Preclinical

Molecular Formula: C29H30F3NO3S

Molecular Weight: 529.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H30F3NO3S/c1-4-34-23-8-10-24(11-9-23)35-18-27-26-13-12-25(36-19(2)3)17-20(26)14-15-33(27)28(37)21-6-5-7-22(16-21)29(30,31)32/h5-13,16-17,19,27H,4,14-15,18H2,1-3H3

Standard InChI Key:  NZDOYTUJFSZRCQ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4099510

   ---

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: 529.62

Molecular Weight (Monoisotopic): 529.1898

AlogP: 7.25

#Rotatable Bonds: 8

Polar Surface Area: 30.93

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.32

CX LogD: 7.32

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.96

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