(3-Chlorophenyl)(6-isopropoxy-1-((4-isopropoxyphenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanethione

ID: ALA4091770

PubChem CID: 137656010

Max Phase: Preclinical

Molecular Formula: C29H32ClNO3S

Molecular Weight: 510.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=S)c2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C29H32ClNO3S/c1-19(2)33-25-10-8-24(9-11-25)32-18-28-27-13-12-26(34-20(3)4)17-21(27)14-15-31(28)29(35)22-6-5-7-23(30)16-22/h5-13,16-17,19-20,28H,14-15,18H2,1-4H3

Standard InChI Key:  NPEZDULFGPLXGJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4091770

   ---

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: 510.10

Molecular Weight (Monoisotopic): 509.1791

AlogP: 7.27

#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: 7.46

CX LogD: 7.46

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.83

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