Details of the Drug

General Information of Drug (ID: DMNQ9R4)

Drug Name

AVPIAQKSEK-FAM

Synonyms

CHEMBL404788; AVPIAQKSEK-FAM

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1525.6

Logarithm of the Partition Coefficient (xlogp)

-6.3

Rotatable Bond Count (rotbonds)

42

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

25

Chemical Identifiers

Formula: C72H96N14O23
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-6-[[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]hexanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCNC(=O)C1=C(C=CC=C1C(=O)ON2C(=O)CCC2=O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)C(=O)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)[C@H](C)N
InChI: InChI=1S/C72H96N14O23/c1-7-36(4)60(84-67(101)50-18-13-31-85(50)70(104)59(35(2)3)83-61(95)37(5)74)69(103)77-38(6)62(96)78-46(23-25-53(75)90)64(98)79-45(16-8-10-29-73)63(97)82-49(34-87)66(100)80-47(24-28-56(93)94)65(99)81-48(71(105)106)17-9-11-30-76-68(102)58-43(14-12-15-44(58)72(107)109-86-54(91)26-27-55(86)92)57-41-21-19-39(88)32-51(41)108-52-33-40(89)20-22-42(52)57/h12,14-15,19-22,32-33,35-38,45-50,59-60,87-88H,7-11,13,16-18,23-31,34,73-74H2,1-6H3,(H2,75,90)(H,76,102)(H,77,103)(H,78,96)(H,79,98)(H,80,100)(H,81,99)(H,82,97)(H,83,95)(H,84,101)(H,93,94)(H,105,106)/t36-,37-,38-,45-,46-,47-,48-,49-,50-,59-,60-/m0/s1
InChIKey: UIHIJARXXMWKOD-UVBGQCGDSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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.