ID: ALA2397104

Max Phase: Preclinical

Molecular Formula: C27H29NO6

Molecular Weight: 463.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C27H29NO6/c1-30-20-7-5-18(6-8-20)27(29)28-14-13-19-15-25(32-3)26(33-4)16-23(19)24(28)17-34-22-11-9-21(31-2)10-12-22/h5-12,15-16,24H,13-14,17H2,1-4H3

Standard InChI Key:  CFKMTDFTWNNVPJ-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: 463.53

Molecular Weight (Monoisotopic): 463.1995

AlogP: 4.54

#Rotatable Bonds: 8

Polar Surface Area: 66.46

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: 4.11

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.33

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