Details of the Drug

General Information of Drug (ID: DMJX4GA)

Drug Name
Lys[Z(NO2)]-Pro
Synonyms Lys[Z(NO2)]-Pro; GTPL4498; (2S)-1-{2-amino-6-[(4-nitrophenoxycarbonyl)amino]hexanoyl}pyrrolidine-2-carboxylic acid
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): 0 Molecular Weight (mw) 408.4
Logarithm of the Partition Coefficient (xlogp) -1.3
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C18H24N4O7
IUPAC Name
(2S)-1-[2-amino-6-[(4-nitrophenoxy)carbonylamino]hexanoyl]pyrrolidine-2-carboxylic acid
Canonical SMILES
C1C[C@H](N(C1)C(=O)C(CCCCNC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N)C(=O)O
InChI
InChI=1S/C18H24N4O7/c19-14(16(23)21-11-3-5-15(21)17(24)25)4-1-2-10-20-18(26)29-13-8-6-12(7-9-13)22(27)28/h6-9,14-15H,1-5,10-11,19H2,(H,20,26)(H,24,25)/t14?,15-/m0/s1
InChIKey
XECWFUGQRJPWRP-LOACHALJSA-N
Cross-matching ID
PubChem CID
73755094
TTD ID
D02FZM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Solute carrier family 15 member 1 (SLC15A1) TT5LF3C S15A1_HUMAN Inhibitor [2]
Solute carrier family 15 member 2 (SLC15A2) TT27Q3A S15A2_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4498).
2 A novel inhibitor of the mammalian peptide transporter PEPT1. Biochemistry. 2001 Apr 10;40(14):4454-8.
3 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 985).