Drug Information

Drug General Information
Drug ID
D0K5DM
Former ID
DNC004819
Drug Name
E[c(RGDyK)]2-PTX conjugate
Indication Discovery agent Investigative [527440]
Structure
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2D MOL

3D MOL
Formula
C109H140N20O33
Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC<br />=CC=C5)NC(=O)C6=CC=CC=C6)OCCC(=O)NC(CCC(=O)NCCCCC7C(=O)<br />NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7)CC8=CC=C(C=C8)O)CC(=O<br />)O)CCCN=C(N)N)C(=O)NCCCCC9C(=O)NC(C(=O)NCC(=O)NC(C(=O)N<br />C(C(=O)N9)CC1=CC=C(C=C1)O)CC(=O)O)CCCN=C(N)N)O)OC(=O)C1<br />=CC=CC=C1)(CO4)OC(=O)C)O)C)OC(=O)C
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
PubChem Compound ID
44388496
Target and Pathway
Target(s) Integrin alpha-V Target Info Inhibitor [527440]
mRNA of integrin beta 3 Target Info Inhibitor [527440]
KEGG Pathway Phagosome
PI3K-Akt signaling pathway
Focal adhesion
ECM-receptor interaction
Cell adhesion molecules (CAMs)
Regulation of actin cytoskeleton
Thyroid hormone signaling pathway
Pathways in cancer
Proteoglycans in cancer
Small cell lung cancer
Hypertrophic cardiomyopathy (HCM)
Arrhythmogenic right ventricular cardiomyopathy (ARVC)
Dilated cardiomyopathyhsa04015:Rap1 signaling pathway
Osteoclast differentiation
Platelet activation
Hematopoietic cell lineage
MicroRNAs in cancer
Dilated cardiomyopathy
NetPath Pathway Leptin Signaling Pathway
PANTHER Pathway Integrin signalling pathway
CCKR signaling map ST
Pathway Interaction Database Beta1 integrin cell surface interactions
Integrin family cell surface interactions
Beta3 integrin cell surface interactions
S1P3 pathway
Osteopontin-mediated events
Arf6 trafficking events
Nectin adhesion pathway
S1P1 pathway
CXCR4-mediated signaling events
Plexin-D1 Signaling
Integrins in angiogenesis
Urokinase-type plasminogen activator (uPA) and uPAR-mediated signaling
PDGFR-beta signaling pathway
PDGFR-alpha signaling pathway
Beta5 beta6 beta7 and beta8 integrin cell surface interactions
Signaling events mediated by VEGFR1 and VEGFR2
Signaling events mediated by focal adhesion kinaseil4_2pathway:IL4-mediated signaling events
Signaling events mediated by PTP1B
Arf6 signaling events
Ephrin B reverse signaling
Reactome Cross-presentation of particulate exogenous antigens (phagosomes)
Elastic fibre formation
PECAM1 interactions
Molecules associated with elastic fibres
Integrin cell surface interactions
Laminin interactions
Syndecan interactions
ECM proteoglycans
VEGFA-VEGFR2 PathwayR-HSA-114608:Platelet degranulation
Integrin alphaIIb beta3 signaling
GRB2:SOS provides linkage to MAPK signaling for Integrins
p130Cas linkage to MAPK signaling for integrins
VEGFA-VEGFR2 Pathway
MAP2K and MAPK activation
WikiPathways Osteoblast Signaling
Focal Adhesion
Class I MHC mediated antigen processing & presentation
Syndecan interactions
Extracellular matrix organization
Elastic fibre formation
Primary Focal Segmental Glomerulosclerosis FSGS
Arrhythmogenic Right Ventricular Cardiomyopathy
Integrin-mediated Cell Adhesion
L1CAM interactions
Integrin cell surface interactions
Cell surface interactions at the vascular wall
Osteopontin SignalingWP727:Monoamine Transport
TGF beta Signaling Pathway
Hematopoietic Stem Cell Differentiation
Human Complement System
Integrin alphaIIb beta3 signaling
Serotonin Transporter Activity
Osteopontin Signaling
Osteoclast Signaling
References
Ref 527440J Med Chem. 2005 Feb 24;48(4):1098-106.Synthesis and biological evaluation of dimeric RGD peptide-paclitaxel conjugate as a model for integrin-targeted drug delivery.
Ref 527440J Med Chem. 2005 Feb 24;48(4):1098-106.Synthesis and biological evaluation of dimeric RGD peptide-paclitaxel conjugate as a model for integrin-targeted drug delivery.

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