ID: ALA2397202

Max Phase: Preclinical

Molecular Formula: C27H27NO7

Molecular Weight: 477.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3c(c2)OCO3)cc1

Standard InChI:  InChI=1S/C27H27NO7/c1-30-19-5-7-20(8-6-19)33-15-22-21-14-25(32-3)24(31-2)12-17(21)10-11-28(22)27(29)18-4-9-23-26(13-18)35-16-34-23/h4-9,12-14,22H,10-11,15-16H2,1-3H3

Standard InChI Key:  KFNIOSQFMRTNAC-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: 477.51

Molecular Weight (Monoisotopic): 477.1788

AlogP: 4.26

#Rotatable Bonds: 7

Polar Surface Area: 75.69

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:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -0.30

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