ID: ALA5076681

Max Phase: Preclinical

Molecular Formula: C14H13ClN2O4

Molecular Weight: 308.72

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H](CNC(=O)c1ccc(-c2cccc(Cl)c2)o1)C(=O)O

Standard InChI:  InChI=1S/C14H13ClN2O4/c15-9-3-1-2-8(6-9)11-4-5-12(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:  IENUWFFMHHGDNH-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: 308.72

Molecular Weight (Monoisotopic): 308.0564

AlogP: 1.74

#Rotatable Bonds: 5

Polar Surface Area: 105.56

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.09

CX Basic pKa: 8.50

CX LogP: -1.09

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.87

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