2-(2-Acetylamino-4-carboxy-butyrylamino)-succinic acid

ID: ALA90464

Chembl Id: CHEMBL90464

PubChem CID: 14728461

Max Phase: Preclinical

Molecular Formula: C11H16N2O8

Molecular Weight: 304.25

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H16N2O8/c1-5(14)12-6(2-3-8(15)16)10(19)13-7(11(20)21)4-9(17)18/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1

Standard InChI Key:  XOWJQZVPMDHJBN-BQBZGAKWSA-N

Associated Targets(non-human)

Folh1 Glutamate carboxypeptidase II (69 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 304.25Molecular Weight (Monoisotopic): 304.0907AlogP: -1.60#Rotatable Bonds: 9
Polar Surface Area: 170.10Molecular Species: ACIDHBA: 5HBD: 5
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 3.27CX Basic pKa: CX LogP: -2.29CX LogD: -10.94
Aromatic Rings: Heavy Atoms: 21QED Weighted: 0.34Np Likeness Score: 0.42

References

1. Subasinghe N, Schulte M, Chan MY, Roon RJ, Koerner JF, Johnson RL..  (1990)  Synthesis of acyclic and dehydroaspartic acid analogues of Ac-Asp-Glu-OH and their inhibition of rat brain N-acetylated alpha-linked acidic dipeptidase (NAALA dipeptidase).,  33  (10): [PMID:2213826] [10.1021/jm00172a009]

Source