Details of the Drug

General Information of Drug (ID: DM45RTZ)

Drug Name
peptide 4
Synonyms
CHEMBL263633; GTPL8582; BDBM50376756; peptide 4 [PMID: 18294843]; (2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]prop-2-enoylamino]-3-methylbutanoyl]amino]propanoic 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): 3 Molecular Weight (mw) 484.6
Logarithm of the Partition Coefficient (xlogp) -4
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H36N8O6
IUPAC Name
(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]prop-2-enoylamino]-3-methylbutanoyl]amino]propanoic acid
Canonical SMILES
C[C@@H](C(=O)NC(=C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C20H36N8O6/c1-9(2)14(18(32)27-12(5)19(33)34)28-16(30)11(4)25-15(29)10(3)26-17(31)13(21)7-6-8-24-20(22)23/h9-10,12-14H,4,6-8,21H2,1-3,5H3,(H,25,29)(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,22,23,24)/t10-,12-,13-,14-/m0/s1
InChIKey
VZQHRKZCAZCACO-PYJNHQTQSA-N
Cross-matching ID
PubChem CID
44450050
ChEBI ID
CHEMBL263633
TTD ID
D0D5XX
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tripeptidyl-peptidase II (TPP2) TTQ7R2V TPP2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Use of lantibiotic synthetases for the preparation of bioactive constrained peptides. Bioorg Med Chem Lett. 2008 May 15;18(10):3025-8.