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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

Ambamustine

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 Formula	C₃₀H₄₁Cl₃FN₃O₄S
Molecular Weight	665.1 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	663.186739 g/mol
Monoisotopic Mass	663.186739 g/mol
Topological Polar Surface Area	127 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	785
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.)

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