ID: ALA2397250

Max Phase: Preclinical

Molecular Formula: C25H22ClNO5

Molecular Weight: 451.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc4c(cc3CCN2C(=O)c2cccc(Cl)c2)OCO4)cc1

Standard InChI:  InChI=1S/C25H22ClNO5/c1-29-19-5-7-20(8-6-19)30-14-22-21-13-24-23(31-15-32-24)12-16(21)9-10-27(22)25(28)17-3-2-4-18(26)11-17/h2-8,11-13,22H,9-10,14-15H2,1H3

Standard InChI Key:  ZOLGNMAXZHXFFC-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: 451.91

Molecular Weight (Monoisotopic): 451.1187

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.56

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