2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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![2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/7dea07eceddc47d1aca805955ad7fd8f.png "2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid")
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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CAS No:
188968-51-6
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Formula:
C27H40N8O7
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Chemical Name:
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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Synonyms:
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid;Cyclo(L-arginylglycyl-L-aspartyl-D-phenylalanyl-N-methyl-L-valyl);Cilengitide;Cilengitide(EMD121974,NSC-707544);NSC 707544;Cilengitide, >=98%;Cyclo(Arg-Gly-Asp-D-Phe-N-Me-Val);c(RGDf(NMe)V)
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CAS No:
Description
Cilengitide is a potent and selective integrin inhibitor for αvβ3 and αvβ5 receptor, with IC50s of 4 and 79 nM, respectively.
Cilengitide is an oligopeptide.|Cilengitide has been used in trials studying the treatment of Sarcoma, Gliomas, Lymphoma, Leukemia, and Lung Cancer, among others.|Cilengitide is a cyclic Arg-Gly-Asp peptide with potential antineoplastic activity. Cilengitide binds to and inhibits the activities of the alpha(v)beta(3) and alpha(v)beta(5) integrins, thereby inhibiting endothelial cell-cell interactions, endothelial cell-matrix interactions, and angiogenesis. (NCI04)
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Basic Attributes
588.662
588.302002
4EDF46E4GI
DTXSID9044035
C1834
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid Use and Manufacturing
Human drugs -> Rare disease (orphan)|Human Drugs -> EU pediatric investigation plans
Computed Properties
Molecular Weight:588.7
XLogP3:-1
Hydrogen Bond Donor Count:7
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:9
Exact Mass:588.30199564
Monoisotopic Mass:588.30199564
Topological Polar Surface Area:238
Heavy Atom Count:42
Complexity:1020
Defined Atom Stereocenter Count:4
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
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