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    Ambamustine

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Ptt-119, 83996-50-3, Ptt 119, Ethyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride, Ethyl (2s,5s)-5-[[(2s)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate;hydrochloride, Ambamustine hcl
    Molecular Formula
    C30H41Cl3FN3O4S
    Molecular Weight
    665.1  g/mol
    InChI Key
    GLFJQXMGTAJTGY-AVBZIYQWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2S,5S)-5-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C30H40Cl2FN3O4S.ClH/c1-3-40-30(39)23(11-16-41-2)20-28(37)27(35-29(38)26(34)18-21-7-9-24(33)10-8-21)19-22-5-4-6-25(17-22)36(14-12-31)15-13-32;/h4-10,17,23,26-27H,3,11-16,18-20,34H2,1-2H3,(H,35,38);1H/t23-,26+,27+;/m1./s1
    2.1.3 InChI Key
    GLFJQXMGTAJTGY-AVBZIYQWSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(CCSC)CC(=O)C(CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)C(CC2=CC=C(C=C2)F)N.Cl
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H](CCSC)CC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N.Cl
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 3-(4-fluorophenyl)ala-3-(3-bis(2-chloroethyl)aminophenyl)ala-met Ethyl Ester

    2. 3-(4-fluorophenyl)alanyl-3-(3-bis(2-chloroethyl)aminophenyl)alanyl-methionine Ethyl Ester

    3. Ambamustine

    4. Ptt 119

    5. Ptt-119

    6. Ptt.119

    2.2.2 Depositor-Supplied Synonyms

    1. Ptt-119

    2. 83996-50-3

    3. Ptt 119

    4. Ethyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate;hydrochloride

    5. Ethyl (2s,5s)-5-[[(2s)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-6-[3-[bis(2-chloroethyl)amino]phenyl]-2-(2-methylsulfanylethyl)-4-oxohexanoate;hydrochloride

    6. Ambamustine Hcl

    7. Ccris 1548

    8. Pt 119

    9. Dtxsid201004255

    10. 2-amino-n-[1-{3-[bis(2-chloroethyl)amino]phenyl}-5-(ethoxycarbonyl)-7-(methylsulfanyl)-3-oxoheptan-2-yl]-3-(4-fluorophenyl)propanimidic Acid--hydrogen Chloride (1/1)

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 665.1 g/mol
    Molecular Formula C30H41Cl3FN3O4S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count20
    Exact Mass663.186739 g/mol
    Monoisotopic Mass663.186739 g/mol
    Topological Polar Surface Area127 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity785
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antineoplastic Agents

    Substances that inhibit or prevent the proliferation of NEOPLASMS. (See all compounds classified as Antineoplastic Agents.)