ID: ALA5085583

Max Phase: Preclinical

Molecular Formula: C15H16N2O4

Molecular Weight: 288.30

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1

Standard InChI:  InChI=1S/C15H16N2O4/c1-9-4-2-3-5-10(9)12-6-7-13(21-12)14(18)17-8-11(16)15(19)20/h2-7,11H,8,16H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1

Standard InChI Key:  LXFUTMOKRNGXDZ-LLVKDONJSA-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: 288.30

Molecular Weight (Monoisotopic): 288.1110

AlogP: 1.40

#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: 2.14

CX Basic pKa: 8.50

CX LogP: -1.18

CX LogD: -1.21

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -0.65

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