Details of the Drug

General Information of Drug (ID: DMS1LZI)

Drug Name
E[c(RGDyK)]2-PTX conjugate
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 2258.4
Logarithm of the Partition Coefficient (xlogp) -2
Rotatable Bond Count (rotbonds) 51
Hydrogen Bond Donor Count (hbonddonor) 26
Hydrogen Bond Acceptor Count (hbondacc) 35
Chemical Identifiers
Formula
C109H140N20O33
IUPAC Name
2-[(2R,5S,8R,11R)-8-[4-[[4-[3-[(1S,2S)-1-benzamido-3-[[(1S,2S,4S,9S,10S,12R)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxypropanoylamino]-5-[4-[(5R,11R,14S)-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-5-oxopentanoyl]amino]butyl]-11-(3-carbamimidamidopropyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Canonical SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](CC4[C@](C3[C@@H]([C@@](C2(C)C)(CC1OC(=O)[C@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OCCC(=O)NC(CCC(=O)NCCCC[C@@H]7C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N7)CC8=CC=C(C=C8)O)CC(=O)O)CCCNC(=N)N)C(=O)NCCCCC9C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N9)CC1=CC=C(C=C1)O)CC(=O)O)CCCNC(=N)N)O)OC(=O)C1=CC=CC=C1)(CO4)OC(=O)C)O)C)OC(=O)C
InChI
InChI=1S/C109H140N20O33/c1-57-76(53-109(156)91(161-102(154)64-26-14-9-15-27-64)89-107(6,77(134)52-78-108(89,56-158-78)162-59(3)131)90(143)87(159-58(2)130)85(57)106(109,4)5)160-103(155)88(86(62-22-10-7-11-23-62)129-92(144)63-24-12-8-13-25-63)157-47-42-80(136)120-71(93(145)115-44-19-17-29-70-97(149)124-68(31-21-46-117-105(112)113)95(147)119-55-82(138)122-75(51-84(141)142)101(153)128-73(99(151)126-70)49-61-34-38-66(133)39-35-61)40-41-79(135)114-43-18-16-28-69-96(148)123-67(30-20-45-116-104(110)111)94(146)118-54-81(137)121-74(50-83(139)140)100(152)127-72(98(150)125-69)48-60-32-36-65(132)37-33-60/h7-15,22-27,32-39,67-78,86-89,91,132-134,156H,16-21,28-31,40-56H2,1-6H3,(H,114,135)(H,115,145)(H,118,146)(H,119,147)(H,120,136)(H,121,137)(H,122,138)(H,123,148)(H,124,149)(H,125,150)(H,126,151)(H,127,152)(H,128,153)(H,129,144)(H,139,140)(H,141,142)(H4,110,111,116)(H4,112,113,117)/t67-,68-,69-,70?,71?,72+,73+,74-,75-,76?,77+,78?,86+,87-,88+,89?,91+,107-,108+,109-/m1/s1
InChIKey
YUHVDRZERRVMDC-XLKUZTQTSA-N
Cross-matching ID
PubChem CID
91933274
TTD ID
D0K5DM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Integrin alpha-V (ITGAV) TTT1R2L ITAV_HUMAN Inhibitor [1]
ITGB3 messenger RNA (ITGB3 mRNA) TTJA1ZO ITB3_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Synthesis and biological evaluation of dimeric RGD peptide-paclitaxel conjugate as a model for integrin-targeted drug delivery. J Med Chem. 2005 Feb 24;48(4):1098-106.