Details of the Drug

General Information of Drug (ID: DMIDP1R)

Drug Name
peptide 18
Synonyms Ac-LLLLRVK-Amba
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) 1027.3
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 34
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C51H90N14O8
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-amino-N-[(4-carbamimidoylphenyl)methyl]hexanamide
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC1=CC=C(C=C1)C(=N)N)NC(=O)C
InChI
InChI=1S/C51H90N14O8/c1-28(2)23-38(59-33(11)66)46(69)62-40(25-30(5)6)48(71)64-41(26-31(7)8)49(72)63-39(24-29(3)4)47(70)60-37(16-14-22-57-51(55)56)45(68)65-42(32(9)10)50(73)61-36(15-12-13-21-52)44(67)58-27-34-17-19-35(20-18-34)43(53)54/h17-20,28-32,36-42H,12-16,21-27,52H2,1-11H3,(H3,53,54)(H,58,67)(H,59,66)(H,60,70)(H,61,73)(H,62,69)(H,63,72)(H,64,71)(H,65,68)(H4,55,56,57)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
UFNWIBYSOUCSGW-FVMQRRFMSA-N
Cross-matching ID
PubChem CID
75593419
ChEBI ID
CHEMBL3115771
TTD ID
D0A6FZ
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
Dibasic-processing enzyme (Furin) TTH9WF6 FURIN_HUMAN Inhibitor [1]
Neuroendocrine convertase 2 (PCSK2) TT46F0P NEC2_HUMAN Inhibitor [1]
Proprotein convertase subtilisin/kexin type 6 (PCSK6) TT75LN9 PCSK6_HUMAN Inhibitor [1]
Proprotein convertase subtilisin/kexin type 7 (PCSK7) TTD30LY PCSK7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design, synthesis, and structure-activity relationship studies of a potent PACE4 inhibitor. J Med Chem. 2014 Jan 9;57(1):98-109.