ID: ALA5093773

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O4

Molecular Weight: 308.72

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)O

Standard InChI:  InChI=1S/C14H13ClN2O4/c15-9-3-1-8(2-4-9)11-5-6-12(21-11)13(18)17-7-10(16)14(19)20/h1-6,10H,7,16H2,(H,17,18)(H,19,20)/t10-/m1/s1

Standard InChI Key:  LAEAOOCWZCRWJJ-SNVBAGLBSA-N

Associated Targets(non-human)

Glutamate NMDA receptor; Grin1/Grin2a 798 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Glutamate NMDA receptor; Grin1/Grin2b 1028 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Ionotropic glutamate receptor NMDA 1/2D 870 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 308.72Molecular Weight (Monoisotopic): 308.0564AlogP: 1.74#Rotatable Bonds: 5
Polar Surface Area: 105.56Molecular Species: ZWITTERIONHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.11CX Basic pKa: 8.50CX LogP: -1.09CX LogD: -1.12
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.78Np Likeness Score: -0.71

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