N-7-(2-(nitrophenyldithio)ethyl)mitomycin C
Basic information
- CAS
95056-36-3- Standard SMILES
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCSSc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@@H]1N[C@@H]12- InChIKey
ZNDJOCJUBZZAMN-USYHLRJESA-N- Molecular formula
- C23H25N5O7S2
- Average molar mass
- 547.6 g/mol
- Monoisotopic mass
- 547.1195405
Overview
BMY-25067 is an organic disulfide that is mitomycin C in which the amino group at position 7 is replaced by a {2-[(4-nitrophenyl)disulfanyl]ethyl}amino group. It is a derivative of mitomycin C with activity against a range of tumour cell lines and xenografts. It has a role as an antineoplastic agent. It is an organic disulfide and a C-nitro compound. It is functionally related to a mitomycin C.
Names & identifiers
- Preferred name
- N-7-(2-(nitrophenyldithio)ethyl)mitomycin C
- IUPAC
- [(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[2-[(4-nitrophenyl)disulfanyl]ethylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
- English name
- N-7-(2-(Nitrophenyldithio)ethyl)mitomycin C
- Molecular formula
- C23H25N5O7S2
- Molecular weight
- 547.6
Names & synonyms
95056-36-3N-7-(2-(Nitrophenyldithio)ethyl)mitomycin CBmy-2506727O4QKT84GDTXSID90241743[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-[2-[(4-nitrophenyl)disulfanyl]ethylamino]-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate((4S,6S,7R,8S)-7-methoxy-12-methyl-11-(2-((4-nitrophenyl)disulfanyl)ethylamino)-10,13-dioxo-2,5-diazatetracyclo(7.4.0.02,7.04,6)trideca-1(9),11-dien-8-yl)methyl carbamateRefChem:162506DTXCID20164234Bms 181174BMS-181174Bmy 25067
Show more names
PubChem ID: 56855Azirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione, 8-[[(aminocarbonyl)oxy]methyl]-1,1a,2,8,8a,8b-hexahydro-8a-methoxy-5-methyl-6-[[2-[(4-nitrophenyl)dithio]ethyl]amino]-, (1aS,8S,8aR,8bS)-[1aS-(1aalpha,8beta,8aalpha,8balpha)]-8-(Carbamoyloxymethyl)-8a-methoxy-5-methyl-6-[2-(4-nitrophenyldisulfanyl)ethylamino]-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indole-4,7-dione
[(1aS,8S,8aR,8bS)-8a-methoxy-5-methyl-6-({2-[(4-nitrophenyl)disulfanyl]ethyl}amino)-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2',3':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamateBMS181174UNII-27O4QKT84GSCHEMBL29406015CHEBI:195316BMY25067AN63363(1AS,8S,8AR,8BS)-8-(((AMINOCARBONYL)OXY)METHYL)-1,1A,2,8,8A,8B-HEXAHYDRO-8A-METHOXY-5-METHYL-6-((2-((4-NITROPHENYL)DITHIO)ETHYL)AMINO)AZIRINO(2',3':3,4)PYRROLO(1,2-A)INDOLE-4,7-DIONE
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 229 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,080
Physicochemical properties
- FDA UNII
- 27 O4QKT84G · 27O4QKT84G
- Comptox DTXSID
- 90241743 · DTXSID90241743
Chemistry & industry
Applications
UsesBMY-25067 is used as an investigational drug.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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