ID: ALA2397101

Max Phase: Preclinical

Molecular Formula: C26H26ClNO5

Molecular Weight: 467.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C26H26ClNO5/c1-30-18-8-10-19(11-9-18)33-16-23-21-15-25(32-3)24(31-2)14-17(21)12-13-28(23)26(29)20-6-4-5-7-22(20)27/h4-11,14-15,23H,12-13,16H2,1-3H3

Standard InChI Key:  UZIXHMWBPJLERV-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: 467.95

Molecular Weight (Monoisotopic): 467.1500

AlogP: 5.18

#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: 4.87

CX LogD: 4.87

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.60

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