ID: ALA2397122

Max Phase: Preclinical

Molecular Formula: C26H25Cl2NO5

Molecular Weight: 502.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc(Cl)cc2Cl)cc1

Standard InChI:  InChI=1S/C26H25Cl2NO5/c1-31-18-5-7-19(8-6-18)34-15-23-21-14-25(33-3)24(32-2)12-16(21)10-11-29(23)26(30)20-9-4-17(27)13-22(20)28/h4-9,12-14,23H,10-11,15H2,1-3H3

Standard InChI Key:  ZYCFHPFITJRYLL-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: 502.39

Molecular Weight (Monoisotopic): 501.1110

AlogP: 5.84

#Rotatable Bonds: 7

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.66

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