(2S,4E)-2-amino-4-(2-methylpropylidene)pentanedioic acid

ID: ALA299180

Chembl Id: CHEMBL299180

PubChem CID: 10330442

Max Phase: Preclinical

Molecular Formula: C9H15NO4

Molecular Weight: 201.22

Molecule Type: Small molecule

Names and Identifiers

Synonyms: LY-339637 | LY-339637|CHEMBL299180|SCHEMBL8401765|BDBM50091474|(2S,4E)-2-amino-4-(2-methylpropylidene)pentanedioic acid

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

Standard InChI:  InChI=1S/C9H15NO4/c1-5(2)3-6(8(11)12)4-7(10)9(13)14/h3,5,7H,4,10H2,1-2H3,(H,11,12)(H,13,14)/b6-3+/t7-/m0/s1

Standard InChI Key:  AYWSXMRAQKWRMH-ZAXDUSRUSA-N

Alternative Forms

1. Parent:

   

   ALA299180

   (2S,4E)-2-amino-4-(2-methylpropylidene)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: 201.22

Molecular Weight (Monoisotopic): 201.1001

AlogP: 0.46

#Rotatable Bonds: 5

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: 2.24

CX Basic pKa: 9.48

CX LogP: -1.69

CX LogD: -4.46

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.56

Np Likeness Score: 1.43

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