ID: ALA5079035

Max Phase: Preclinical

Molecular Formula: C22H20N2O4

Molecular Weight: 376.41

Molecule Type: Unknown

Representations

Canonical SMILES:  N[C@H](CNC(=O)c1ccc(-c2ccccc2/C=C/c2ccccc2)o1)C(=O)O

Standard InChI:  InChI=1S/C22H20N2O4/c23-18(22(26)27)14-24-21(25)20-13-12-19(28-20)17-9-5-4-8-16(17)11-10-15-6-2-1-3-7-15/h1-13,18H,14,23H2,(H,24,25)(H,26,27)/b11-10+/t18-/m1/s1

Standard InChI Key:  KYDFWMRKZWNHAI-DOJUMQAQSA-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: 376.41

Molecular Weight (Monoisotopic): 376.1423

AlogP: 3.26

#Rotatable Bonds: 7

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: 2.11

CX Basic pKa: 8.50

CX LogP: 0.65

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -0.16

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