ID: ALA2397215

Max Phase: Preclinical

Molecular Formula: C27H26N2O5

Molecular Weight: 458.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(C#N)c2)cc1

Standard InChI:  InChI=1S/C27H26N2O5/c1-31-21-7-9-22(10-8-21)34-17-24-23-15-26(33-3)25(32-2)14-19(23)11-12-29(24)27(30)20-6-4-5-18(13-20)16-28/h4-10,13-15,24H,11-12,17H2,1-3H3

Standard InChI Key:  JHBZLPGNJIGLRO-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: 458.51

Molecular Weight (Monoisotopic): 458.1842

AlogP: 4.40

#Rotatable Bonds: 7

Polar Surface Area: 81.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -0.75

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