Details of the Drug

General Information of Drug (ID: DM35FH8)

Drug Name
PMID23916253C17
Synonyms GTPL8666; BDBM50439353
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): 2 Molecular Weight (mw) 441.5
Logarithm of the Partition Coefficient (xlogp) -1.4
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H31N5O4
IUPAC Name
(2S)-6-amino-2-[[4-amino-3-[[(2S)-2-amino-4-phenylbutanoyl]amino]benzoyl]amino]hexanoic acid
Canonical SMILES
C1=CC=C(C=C1)CC[C@@H](C(=O)NC2=C(C=CC(=C2)C(=O)N[C@@H](CCCCN)C(=O)O)N)N
InChI
InChI=1S/C23H31N5O4/c24-13-5-4-8-19(23(31)32)27-21(29)16-10-12-17(25)20(14-16)28-22(30)18(26)11-9-15-6-2-1-3-7-15/h1-3,6-7,10,12,14,18-19H,4-5,8-9,11,13,24-26H2,(H,27,29)(H,28,30)(H,31,32)/t18-,19-/m0/s1
InChIKey
XPUCDWKMNQBXIH-OALUTQOASA-N
Cross-matching ID
PubChem CID
71817810
ChEBI ID
CHEMBL2420382
TTD ID
D02MNM
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adipocyte-derived leucine aminopeptidase (ERAP1) TT60XFL ERAP1_HUMAN Inhibitor [1]
Endoplasmic reticulum aminopeptidase 2 (ERAP2) TTVGS1C ERAP2_HUMAN Inhibitor [1]
Leucyl-cysteinyl aminopeptidase (LNPEP) TTY2KP7 LCAP_HUMAN Inhibitor [1]
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References

1 Novel selective inhibitors of aminopeptidases that generate antigenic peptides. Bioorg Med Chem Lett. 2013 Sep 1;23(17):4832-6.