(S)-2-Amino-4-(1-ethyl-propylidene)-pentanedioic acid

ID: ALA51008

Chembl Id: CHEMBL51008

PubChem CID: 10398361

Max Phase: Preclinical

Molecular Formula: C10H17NO4

Molecular Weight: 215.25

Molecule Type: Small molecule

Names and Identifiers

Synonyms: LY-339687 | CHEMBL51008|LY-339687|SCHEMBL8404009|BDBM50091473|(S)-2-Amino-4-(1-ethyl-propylidene)-pentanedioic acid

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

Standard InChI:  InChI=1S/C10H17NO4/c1-3-6(4-2)7(9(12)13)5-8(11)10(14)15/h8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)/t8-/m0/s1

Standard InChI Key:  WGIDMAYAWXETPY-QMMMGPOBSA-N

Alternative Forms

1. Parent:

   

   ALA51008

   (S)-2-Amino-4-(1-ethyl-propylidene)-pentanedioic acid

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: 215.25

Molecular Weight (Monoisotopic): 215.1158

AlogP: 0.99

#Rotatable Bonds: 6

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: 2.31

CX Basic pKa: 9.48

CX LogP: -1.30

CX LogD: -4.02

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: 1.04

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