Details of the Drug

General Information of Drug (ID: DM5WIX3)

Drug Name
PMID25980951-Compound-29
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1505.7
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C80H96N16O14
IUPAC Name
(8R,12S,15S,18S,30R,34S,37S,40S)-11,33-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-15,37-bis(naphthalen-2-ylmethyl)-13,16,35,38-tetraoxo-2,24-dioxa-5,6,7,11,14,17,27,28,29,33,36,39-dodecazaheptacyclo[40.2.2.220,23.14,7.126,29.08,12.030,34]pentaconta-1(45),4(50),5,20,22,26(47),27,42(46),43,48-decaene-18,40-dicarboxylic acid
Canonical SMILES
C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=C(C=C3)OCC4=CN([C@@H]5CCN([C@@H]5C(=O)N[C@H](C(=O)N[C@@H](CC6=CC=C(C=C6)OCC7=CN2N=N7)C(=O)O)CC8=CC9=CC=CC=C9C=C8)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C)NC)N=N4)C(=O)O)CC1=CC2=CC=CC=C2C=C1)C(C)(C)C)NC
InChI
InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-33-31-63-65(93)73(101)83-59(39-49-19-25-51-15-11-13-17-53(51)35-49)71(99)85-61(77(105)106)37-47-23-29-58(30-24-47)110-44-56-42-96(92-90-56)64-32-34-94(76(104)68(80(6,7)8)88-70(98)46(2)82-10)66(64)74(102)84-60(40-50-20-26-52-16-12-14-18-54(52)36-50)72(100)86-62(78(107)108)38-48-21-27-57(28-22-48)109-43-55-41-95(63)91-89-55/h11-30,35-36,41-42,45-46,59-68,81-82H,31-34,37-40,43-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,59-,60-,61-,62-,63+,64+,65-,66-,67+,68+/m0/s1
InChIKey
MBKNBOLIPVRUSC-YZMHPAFASA-N
Cross-matching ID
PubChem CID
90155550
TTD ID
D01JEH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
X-linked inhibitor of apoptosis protein (XIAP) TTR7B60 XIAP_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Small molecule inhibitor of apoptosis proteins antagonists: a patent review.Expert Opin Ther Pat. 2015 Jul;25(7):755-74.