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    Technical details about Carboxyamidotriazole Orotate, learn more about the structure, uses, toxicity, action, side effects and more

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    Carboxyamidotriazole Orotate

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    2D Structure
    1. Also known as: 187739-60-2, 776c212qqh, Carboxyamidotriazole (orotate), 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1h-pyrimidine-6-carboxylic acid, 4-pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, compd. with 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1h-1,2,3-triazole-4-carboxamide (1:1), 5-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1h-1,2,3-triazole-4-carboxamide 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
    Molecular Formula
    C22H16Cl3N7O6
    Molecular Weight
    580.8  g/mol
    InChI Key
    MNWOBDDXRRBONM-UHFFFAOYSA-N
    FDA UNII
    776C212QQH
    Carboxyamidotriazole Orotate is the orotate salt form of carboxyamidotriazole (CAI), an orally bioavailable small molecule with potential antiangiogenic and antiproliferative activities. Carboxyamidotriazole binds to and inhibits non-voltage-operated calcium channels, blocking both Ca2+ influx into cells and Ca2+ release from intracellular stores, resulting in the disruption of calcium channel-mediated signal transduction. CAI inhibits PI3 activity and vascular endothelial growth factor (VEGF) signaling. This may inhibit endothelial proliferation, tumor cell growth, invasion and metastasis.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1H-pyrimidine-6-carboxylic acid
    2.1.2 InChI
    InChI=1S/C17H12Cl3N5O2.C5H4N2O4/c18-10-3-1-9(2-4-10)15(26)13-11(19)5-8(6-12(13)20)7-25-16(21)14(17(22)27)23-24-25;8-3-1-2(4(9)10)6-5(11)7-3/h1-6H,7,21H2,(H2,22,27);1H,(H,9,10)(H2,6,7,8,11)
    2.1.3 InChI Key
    MNWOBDDXRRBONM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2Cl)CN3C(=C(N=N3)C(=O)N)N)Cl)Cl.C1=C(NC(=O)NC1=O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    776C212QQH
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 187739-60-2

    2. 776c212qqh

    3. Carboxyamidotriazole (orotate)

    4. 5-amino-1-[[3,5-dichloro-4-(4-chlorobenzoyl)phenyl]methyl]triazole-4-carboxamide;2,4-dioxo-1h-pyrimidine-6-carboxylic Acid

    5. 4-pyrimidinecarboxylic Acid, 1,2,3,6-tetrahydro-2,6-dioxo-, Compd. With 5-amino-1-((3,5-dichloro-4-(4-chlorobenzoyl)phenyl)methyl)-1h-1,2,3-triazole-4-carboxamide (1:1)

    6. 5-amino-1-(3,5-dichloro-4-(4-chlorobenzoyl)benzyl)-1h-1,2,3-triazole-4-carboxamide 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

    7. Cto

    8. Cai Orotate

    9. L-651582 Orotate

    10. Unii-776c212qqh

    11. Schembl7924972

    12. Cai Orotatel-651582 Orotate

    13. Ex-a5646

    14. Hy-16125

    15. Cs-0006151

    2.4 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 580.8 g/mol
    Molecular Formula C22H16Cl3N7O6
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count6
    Exact Mass579.022764 g/mol
    Monoisotopic Mass579.022764 g/mol
    Topological Polar Surface Area212 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity816
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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