Details of the Drug

General Information of Drug (ID: DMLH73O)

Drug Name
PMID10602705C40
Synonyms H(3)N(+)CH(CH(2)CH(2)SO(3)(-))CH(SH)CO-Ile-(3-COOH)Pro; GTPL8630
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 483.6
Logarithm of the Partition Coefficient (xlogp) -3.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C17H29N3O9S2
IUPAC Name
(2S)-1-[(2S,3R)-2-[[(2R,3R)-3-amino-2-sulfanyl-5-sulfopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2,3-dicarboxylic acid
Canonical SMILES
CC[C@@H](C)[C@@H](C(=O)N1CCC([C@H]1C(=O)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)N)S
InChI
InChI=1S/C17H29N3O9S2/c1-3-8(2)11(19-14(21)13(30)10(18)5-7-31(27,28)29)15(22)20-6-4-9(16(23)24)12(20)17(25)26/h8-13,30H,3-7,18H2,1-2H3,(H,19,21)(H,23,24)(H,25,26)(H,27,28,29)/t8-,9?,10-,11+,12+,13-/m1/s1
InChIKey
HUWSZNZAROKDRZ-RRLWZMAJSA-N
Cross-matching ID
PubChem CID
44365325
ChEBI ID
CHEMBL146746
TTD ID
D0B9ZE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glutamyl aminopeptidase (ENPEP) TT9PBIL AMPE_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Investigation of subsite preferences in aminopeptidase A (EC 3.4.11.7) led to the design of the first highly potent and selective inhibitors of this enzyme. J Med Chem. 1999 Dec 16;42(25):5197-211.