(3-Fluorophenyl)(6-isopropoxy-1-((4-(trifluoromethoxy)phenoxy)methyl)-3,4-dihydroisoquinolin-2(1H)-yl)methanone

ID: ALA4101865

PubChem CID: 137661281

Max Phase: Preclinical

Molecular Formula: C27H25F4NO4

Molecular Weight: 503.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1ccc2c(c1)CCN(C(=O)c1cccc(F)c1)C2COc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C27H25F4NO4/c1-17(2)35-23-10-11-24-18(15-23)12-13-32(26(33)19-4-3-5-20(28)14-19)25(24)16-34-21-6-8-22(9-7-21)36-27(29,30)31/h3-11,14-15,17,25H,12-13,16H2,1-2H3

Standard InChI Key:  DKTQLOZFVNIPIP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4101865

   ---

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: 503.49

Molecular Weight (Monoisotopic): 503.1720

AlogP: 6.33

#Rotatable Bonds: 7

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.93

CX LogD: 6.93

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.11

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