ID: ALA5091158

Max Phase: Preclinical

Molecular Formula: C16H16N2O6

Molecular Weight: 332.31

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H](CNC(=O)c1ccc(-c2cccc3c2OCCO3)o1)C(=O)O

Standard InChI:  InChI=1S/C16H16N2O6/c17-10(16(20)21)8-18-15(19)13-5-4-11(24-13)9-2-1-3-12-14(9)23-7-6-22-12/h1-5,10H,6-8,17H2,(H,18,19)(H,20,21)/t10-/m1/s1

Standard InChI Key:  GLZRNCPFEAWBHS-SNVBAGLBSA-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: 332.31

Molecular Weight (Monoisotopic): 332.1008

AlogP: 0.86

#Rotatable Bonds: 5

Polar Surface Area: 124.02

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.02

CX Basic pKa: 8.50

CX LogP: -2.18

CX LogD: -2.21

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.47

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