ID: ALA5079391

Max Phase: Preclinical

Molecular Formula: C21H20N2O5

Molecular Weight: 380.40

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H](CNC(=O)c1ccc(-c2ccccc2OCc2ccccc2)o1)C(=O)O

Standard InChI:  InChI=1S/C21H20N2O5/c22-16(21(25)26)12-23-20(24)19-11-10-18(28-19)15-8-4-5-9-17(15)27-13-14-6-2-1-3-7-14/h1-11,16H,12-13,22H2,(H,23,24)(H,25,26)/t16-/m1/s1

Standard InChI Key:  YPSRDGCZKUNOFY-MRXNPFEDSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.40

Molecular Weight (Monoisotopic): 380.1372

AlogP: 2.67

#Rotatable Bonds: 8

Polar Surface Area: 114.79

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.04

CX Basic pKa: 8.50

CX LogP: -0.13

CX LogD: -0.16

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -0.50

References

1. Zhao F, Atxabal U, Mariottini S, Yi F, Lotti JS, Rouzbeh N, Liu N, Bunch L, Hansen KB, Clausen RP..  (2022)  Derivatives of (R)-3-(5-Furanyl)carboxamido-2-aminopropanoic Acid as Potent NMDA Receptor Glycine Site Agonists with GluN2 Subunit-Specific Activity.,  65  (1.0): [PMID:34918931] [10.1021/acs.jmedchem.1c01810]

Source

Source(1):

• Scientific Literature