ID: ALA2397120

Max Phase: Preclinical

Molecular Formula: C27H26BrNO4

Molecular Weight: 508.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C27H26BrNO4/c1-31-22-10-7-18(8-11-22)9-12-24-23-17-26(33-3)25(32-2)16-19(23)13-14-29(24)27(30)20-5-4-6-21(28)15-20/h4-12,15-17,24H,13-14H2,1-3H3/b12-9+

Standard InChI Key:  BBYZKTGONGTGCR-FMIVXFBMSA-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: 508.41

Molecular Weight (Monoisotopic): 507.1045

AlogP: 5.93

#Rotatable Bonds: 6

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.29

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