Details of the Drug

General Information of Drug (ID: DMTWB54)

Drug Name
Ala-Pro-Glu
Synonyms Ala-Pro-Glu; 71190-92-6; CHEMBL381831; CTK2G2707; DTXSID10658778; L-Alanyl-L-prolyl-L-glutamic acid; L-Glutamic acid, L-alanyl-L-prolyl-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 315.32
Logarithm of the Partition Coefficient (xlogp) -4.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C13H21N3O6
IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
Canonical SMILES
C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C13H21N3O6/c1-7(14)12(20)16-6-2-3-9(16)11(19)15-8(13(21)22)4-5-10(17)18/h7-9H,2-6,14H2,1H3,(H,15,19)(H,17,18)(H,21,22)/t7-,8-,9-/m0/s1
InChIKey
IORKCNUBHNIMKY-CIUDSAMLSA-N
Cross-matching ID
PubChem CID
44408970
ChEBI ID
CHEBI:158455
CAS Number
71190-92-6
TTD ID
D03NWI

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New Gly-Pro-Glu (GPE) analogues: expedite solid-phase synthesis and biological activity. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1392-6.