ID: ALA2111523

Max Phase: Preclinical

Molecular Formula: C10H17NO4

Molecular Weight: 215.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/C=C\C[C@H](C[C@H](N)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C10H17NO4/c1-2-3-4-5-7(9(12)13)6-8(11)10(14)15/h3-4,7-8H,2,5-6,11H2,1H3,(H,12,13)(H,14,15)/b4-3-/t7-,8+/m1/s1

Standard InChI Key:  XSRXVSSLMORSDB-WLFSLNMXSA-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: 215.25

Molecular Weight (Monoisotopic): 215.1158

AlogP: 0.85

#Rotatable Bonds: 7

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.32

CX Basic pKa: 9.53

CX LogP: -1.31

CX LogD: -3.96

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.55

Np Likeness Score: 1.59

References

1. Pedregal C, Collado I, Escribano A, Ezquerra J, Domínguez C, Mateo AI, Rubio A, Baker SR, Goldsworthy J, Kamboj RK, Ballyk BA, Hoo K, Bleakman D..  (2000)  4-Alkyl- and 4-cinnamylglutamic acid analogues are potent GluR5 kainate receptor agonists.,  43  (10): [PMID:10821708] [10.1021/jm9911682]

Source

Source(1):

• Scientific Literature