(S)-2-Amino-4-cyclopentylidene-pentanedioic acid

ID: ALA51660

Chembl Id: CHEMBL51660

Cas Number: 213778-21-3

PubChem CID: 10219992

Max Phase: Preclinical

Molecular Formula: C10H15NO4

Molecular Weight: 213.23

Molecule Type: Small molecule

Names and Identifiers

Synonyms: LY-339624 | LY-339624|H2U26QEW5Q|L-Glutamic acid, 4-cyclopentylidene-|UNII-H2U26QEW5Q|LY339624|CHEMBL51660|(-)-LY-339624|(2S)-2-amino-4-cyclopentylidenepentanedioic acid|213778-21-3|SCHEMBL8403414|BDBM50091477|(S)-2-Amino-4-cyclopentylidene-pentanedioic acid

Canonical SMILES:  N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O

Standard InChI:  InChI=1S/C10H15NO4/c11-8(10(14)15)5-7(9(12)13)6-3-1-2-4-6/h8H,1-5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

Standard InChI Key:  PJQRHOIDKSEWFE-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA51660

   L-Glutamic acid, 4-cyclopentylidene-

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

Calculated Properties

Molecular Weight: 213.23

Molecular Weight (Monoisotopic): 213.1001

AlogP: 0.74

#Rotatable Bonds: 4

Polar Surface Area: 100.62

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.15

CX Basic pKa: 9.48

CX LogP: -1.75

CX LogD: -4.61

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.60

Np Likeness Score: 1.01

References

1. Baker SR, Bleakman D, Ezquerra J, Ballyk BA, Deverill M, Ho K, Kamboj RK, Collado I, Domínguez C, Escribano A, Mateo AI, Pedregal C, Rubio A..  (2000)  4-Alkylidenyl glutamic acids, potent and selective GluR5 agonists.,  10  (16): [PMID:10969973] [10.1016/s0960-894x(00)00346-2]

Source

Source(1):

• Scientific Literature