ID: ALA2397106

Max Phase: Preclinical

Molecular Formula: C26H26N2O7

Molecular Weight: 478.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C26H26N2O7/c1-32-20-8-10-21(11-9-20)35-16-23-22-15-25(34-3)24(33-2)14-18(22)12-13-27(23)26(29)17-4-6-19(7-5-17)28(30)31/h4-11,14-15,23H,12-13,16H2,1-3H3

Standard InChI Key:  XTYGGLVREYDTLP-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: 478.50

Molecular Weight (Monoisotopic): 478.1740

AlogP: 4.44

#Rotatable Bonds: 8

Polar Surface Area: 100.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.64

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