ID: ALA2397274

Max Phase: Preclinical

Molecular Formula: C26H24BrNO3

Molecular Weight: 478.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C2c3ccc(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C26H24BrNO3/c1-30-22-9-6-18(7-10-22)8-13-25-24-12-11-23(31-2)17-19(24)14-15-28(25)26(29)20-4-3-5-21(27)16-20/h3-13,16-17,25H,14-15H2,1-2H3/b13-8+

Standard InChI Key:  QPJMRVWGPFYLOT-MDWZMJQESA-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: 478.39

Molecular Weight (Monoisotopic): 477.0940

AlogP: 5.92

#Rotatable Bonds: 5

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.37

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