ID: ALA2397124

Max Phase: Preclinical

Molecular Formula: C26H25ClFNO5

Molecular Weight: 485.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(F)c(Cl)c2)cc1

Standard InChI:  InChI=1S/C26H25ClFNO5/c1-31-18-5-7-19(8-6-18)34-15-23-20-14-25(33-3)24(32-2)13-16(20)10-11-29(23)26(30)17-4-9-22(28)21(27)12-17/h4-9,12-14,23H,10-11,15H2,1-3H3

Standard InChI Key:  VGKGAWHNFDJGPL-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: 485.94

Molecular Weight (Monoisotopic): 485.1405

AlogP: 5.32

#Rotatable Bonds: 7

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -0.86

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