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    Cilengitide

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 188968-51-6, Emd 121974, Emd-121974, 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, Emd-12192, Emd121974
    Molecular Formula
    C27H40N8O7
    Molecular Weight
    588.7  g/mol
    InChI Key
    AMLYAMJWYAIXIA-VWNVYAMZSA-N
    FDA UNII
    4EDF46E4GI
    Cilengitide has been used in trials studying the treatment of Sarcoma, Gliomas, Lymphoma, Leukemia, and Lung Cancer, among others.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC 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
    2.1.2 InChI
    InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
    2.1.3 InChI Key
    AMLYAMJWYAIXIA-VWNVYAMZSA-N
    2.1.4 Canonical SMILES
    CC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
    2.1.5 Isomeric SMILES
    CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
    2.2 Other Identifiers
    2.2.1 UNII
    4EDF46E4GI
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cyclic-arg-gly-asp-d-phe(n-methyl)val

    2. Cyclo(arginyl-glycyl-formylaspartyl-n-methylvalyl)

    3. Cyclo(rgdf-n(me)v)

    4. Emd 121974

    5. Emd121974

    2.3.2 Depositor-Supplied Synonyms

    1. 188968-51-6

    2. Emd 121974

    3. Emd-121974

    4. 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

    5. Emd-12192

    6. Emd121974

    7. Cyclo(l-arginylglycyl-l-alpha-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

    8. 4edf46e4gi

    9. Chembl429876

    10. 2-((2s,5r,8s,11s)-5-benzyl-11-(3-guanidinopropyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl)acetic Acid

    11. Cyclo(l-arginylglycyl-l-a-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

    12. Cilengitide [usan:inn]

    13. Unii-4edf46e4gi

    14. Cyclo-(arg-gly-asp-dphe-nmeval)

    15. Nsc-707544

    16. C(rgdfmev)

    17. Cyclic-arg-gly-asp-d-phe(n-methyl)val

    18. Cilengitide [mi]

    19. Cyclo(l-arginylglycyl-l-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

    20. Cilengitide [inn]

    21. Cilengitide (usan/inn)

    22. Cilengitide [usan]

    23. Cilengitide [mart.]

    24. Cyclo(arginyl-glycyl-formylaspartyl-n-methylvalyl)

    25. Schembl34082

    26. Cilengitide [who-dd]

    27. Gtpl6597

    28. Dtxsid9044035

    29. Chebi:177833

    30. Ex-a1775

    31. Zinc3952216

    32. Cilengitide Trifluoroacetic Acid Salt

    33. Bdbm50235980

    34. Nsc774651

    35. S6387

    36. Akos024257893

    37. Cs-1211

    38. Cyclo(arg-gly-asp-d-phe-[n-me]val)

    39. Db11890

    40. Nsc-774651

    41. Ncgc00386242-02

    42. Ncgc00386242-04

    43. Ac-35857

    44. As-72195

    45. Hy-16141

    46. Sw220134-1

    47. D03497

    48. 968c516

    49. A924615

    50. Q1091921

    51. Cyclo(l-arginylglycyl-l-.alpha.-aspartyl-d-phenylalanyl-n-methyl-l-valyl)

    52. [(2s,5r,8s,11s)-5-benzyl-11-(3-guanidino-propyl)-8-isopropyl-7-methyl-3,6,9,12,15-pentaoxo-1,4,7,10,13pentaaza-cyclopentadec-2-yl]-acetic Acid

    53. 2-[(2s,5r,8s,11s)-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-5-(phenylmethyl)-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic Acid

    54. 2-[(2s,5r,8s,11s)-5-benzyl-11-(3-carbamimidamidopropyl)-7-methyl-3,6,9,12,15-pentaoxo-8-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic Acid

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 588.7 g/mol
    Molecular Formula C27H40N8O7
    XLogP3-1
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area238
    Heavy Atom Count42
    Formal Charge0
    Complexity1020
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Treatment of high-grade glioma