Basic information
- CAS
85754-59-2- Standard SMILES
CCOC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1cccc(N(CCCl)CCCl)c1)NC(=O)[C@@H](N)Cc1ccc(F)cc1- InChIKey
XPGDODOEEWLHOI-GSDHBNRESA-N- Molecular formula
- C29H39Cl2FN4O4S
- Average molar mass
- 629.6 g/mol
- Monoisotopic mass
- 628.2053105
Overview
Ambamustine is a small molecule drug. The usage of the INN stem '-mustine' in the name indicates that Ambamustine is a antineoplastic, alkylating agent, (β-chloroethyl) amine derivative. Ambamustine has a monoisotopic molecular weight of 628.21 Da.
Names & identifiers
- Preferred name
- Ambamustine
- IUPAC
- ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
- English name
- Ambamustine
- Molecular formula
- C29H39Cl2FN4O4S
- Molecular weight
- 629.621
Names & synonyms
Ambamustine85754-59-2ambamustinaIB1H345F24N-(3-(m-(Bis(2-chloroethyl)amino)phenyl)-N-(3-(p-fluorophenyl)-L-alanyl)-L-alanyl)-L-methionine, ethyl ester3-(4-fluorophenyl)Ala-3-(3-bis(2-chloroethyl)aminophenyl)Ala-Met ethyl esterambamustinumRefChem:111851PTT.1193-(4-fluorophenyl)alanyl-3-(3-bis(2-chloroethyl)aminophenyl)alanyl-methionine ethyl esterPtt-119Ambamustine [INN]
Show more names
Ambamustine USP/EP/BPL-Methionine, 4-fluoro-L-phenylalanyl-3-[bis(2-chloroethyl)amino]-L-phenylalanyl-, ethyl ester
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoateUNII-IB1H345F24ptt119SCHEMBL62822orb1702563CHEMBL2104687DTXSID70868932AKOS040746559
Database identifiers
- CAS
85754-59-2
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 19
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 788
Physicochemical properties
- FDA UNII
- 1 H345F24 · IB1H345F24
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that inhibit or prevent the proliferation of NEOPLASMS.
Applications
UsesAmbamustine (PTT119) is a new bifunctional alkylating agent and induces DNA damage by alkylating mechanisms. Ambamustine interferes with late steps in murine mammary tumor virus (MuMTV) processing and maturation and reduces production of the B-type retrovirus MuMTV. Ambamustine possesses cytolytic and antiviral activities[1][2].
Suppliers6 total
LGM Pharma1-(800)-881-8210 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
上海瀚香生物科技有限公司17754423994 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
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Compound notes
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