ID: ALA2312397

Max Phase: Preclinical

Molecular Formula: C14H18N2O5

Molecular Weight: 294.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](C[C@@H](CCC(=O)Nc1ccccc1)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C14H18N2O5/c15-11(14(20)21)8-9(13(18)19)6-7-12(17)16-10-4-2-1-3-5-10/h1-5,9,11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t9-,11+/m1/s1

Standard InChI Key:  XNKGBYZPORNNFG-KOLCDFICSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 294.31

Molecular Weight (Monoisotopic): 294.1216

AlogP: 0.91

#Rotatable Bonds: 8

Polar Surface Area: 129.72

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.73

CX Basic pKa: 9.53

CX LogP: -1.69

CX LogD: -4.69

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -0.10

References

1. Assaf Z, Larsen AP, Venskutonytė R, Han L, Abrahamsen B, Nielsen B, Gajhede M, Kastrup JS, Jensen AA, Pickering DS, Frydenvang K, Gefflaut T, Bunch L..  (2013)  Chemoenzymatic synthesis of new 2,4-syn-functionalized (S)-glutamate analogues and structure-activity relationship studies at ionotropic glutamate receptors and excitatory amino acid transporters.,  56  (4): [PMID:23414088] [10.1021/jm301433m]

Source

Source(1):

• Scientific Literature