1-(2-ammonio-5-oxido-5-oxopentanoyl)pyrrolidine-2-carboxylate

ID: ALA2372590

Cas Number: 41745-47-5

PubChem CID: 11218768

Max Phase: Preclinical

Molecular Formula: C10H16N2O5

Molecular Weight: 244.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)/t6-,7-/m0/s1

Standard InChI Key:  YBTCBQBIJKGSJP-BQBZGAKWSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.6458   -0.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -1.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125   -1.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708   -0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -1.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -1.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -1.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    1.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  3  4  1  1
  5 15  1  0
  6  2  1  0
  7  2  2  0
  8  6  1  0
  9  4  1  0
 10  5  1  0
 11  4  2  0
 12  5  2  0
  6 13  1  1
 14  1  1  0
 15 13  1  0
 16  3  1  0
 17 14  1  0
 16 17  1  0
M  END

Alternative Forms

  1. Parent:

    ALA2372590

    Glu-Pro

Associated Targets(Human)

SLC15A1 Tchem Oligopeptide transporter small intestine isoform (922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 244.25Molecular Weight (Monoisotopic): 244.1059AlogP: -0.75#Rotatable Bonds: 5
Polar Surface Area: 120.93Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 3.29CX Basic pKa: 8.44CX LogP: -3.74CX LogD: -6.59
Aromatic Rings: Heavy Atoms: 17QED Weighted: 0.58Np Likeness Score: 0.29

References

1. Gebauer S, Knütter I, Hartrodt B, Brandsch M, Neubert K, Thondorf I..  (2003)  Three-dimensional quantitative structure-activity relationship analyses of peptide substrates of the mammalian H+/peptide cotransporter PEPT1.,  46  (26): [PMID:14667225] [10.1021/jm030976x]

Source