Details of the Drug

General Information of Drug (ID: DMU70YP)

Drug Name
ARPFAQK-FAM
Synonyms CHEMBL441156
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1272.3
Logarithm of the Partition Coefficient (xlogp) -3.3
Rotatable Bond Count (rotbonds) 31
Hydrogen Bond Donor Count (hbonddonor) 12
Hydrogen Bond Acceptor Count (hbondacc) 19
Chemical Identifiers
Formula
C62H73N13O17
IUPAC Name
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-6-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoic acid
Canonical SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCNC(=O)C3=C(C=CC=C3C(=O)ON4C(=O)CCC4=O)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)O)C(=O)O)N
InChI
InChI=1S/C62H73N13O17/c1-32(63)53(81)71-42(16-9-27-68-62(65)66)59(87)74-28-10-17-45(74)57(85)73-44(29-34-11-4-3-5-12-34)56(84)69-33(2)54(82)70-41(22-23-48(64)78)55(83)72-43(60(88)89)15-6-7-26-67-58(86)52-39(13-8-14-40(52)61(90)92-75-49(79)24-25-50(75)80)51-37-20-18-35(76)30-46(37)91-47-31-36(77)19-21-38(47)51/h3-5,8,11-14,18-21,30-33,41-45,76H,6-7,9-10,15-17,22-29,63H2,1-2H3,(H2,64,78)(H,67,86)(H,69,84)(H,70,82)(H,71,81)(H,72,83)(H,73,85)(H,88,89)(H4,65,66,68)/t32-,33-,41-,42-,43-,44-,45-/m0/s1
InChIKey
IVWCINIISIMQBR-IPQUOSPJSA-N
Cross-matching ID
PubChem CID
44460581
TTD ID
D09BKS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
XIAP messenger RNA (XIAP mRNA) TTK3WBU XIAP_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of embelin as a cell-permeable, small-molecular weight inhibitor of XIAP through structure-based computational screening of a traditional... J Med Chem. 2004 May 6;47(10):2430-40.