ID: ALA2397227

Max Phase: Preclinical

Molecular Formula: C25H32N2O6

Molecular Weight: 456.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)CN2CCOCC2)cc1

Standard InChI:  InChI=1S/C25H32N2O6/c1-29-19-4-6-20(7-5-19)33-17-22-21-15-24(31-3)23(30-2)14-18(21)8-9-27(22)25(28)16-26-10-12-32-13-11-26/h4-7,14-15,22H,8-13,16-17H2,1-3H3

Standard InChI Key:  GLURKJJKJMNPEQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 456.54

Molecular Weight (Monoisotopic): 456.2260

AlogP: 2.55

#Rotatable Bonds: 8

Polar Surface Area: 69.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.50

CX LogP: 2.09

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.72

References

1. Santangelo Freel RM, Ogden KK, Strong KL, Khatri A, Chepiga KM, Jensen HS, Traynelis SF, Liotta DC..  (2013)  Synthesis and structure activity relationship of tetrahydroisoquinoline-based potentiators of GluN2C and GluN2D containing N-methyl-D-aspartate receptors.,  56  (13): [PMID:23627311] [10.1021/jm400177t]

Source

Source(1):

• Scientific Literature