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Mitomycin A , CAS No.4055-39-4
an antitumor and antibiotic analog of Mitomycin C
Basic Description
Synonyms
Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-8-(hydroxymethyl)-6,8a-dimethoxy-5-methyl-, carbamate (ester) | MITOMYCIN A [MI] | MitomycinA | Q22252148 | NSC 75986 | [(1as,8s,8ar,8bs)-6,8a-Dimethoxy-5-Methyl-4,7-Dioxo-1,1a,2,4
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Mitomycin A is the 6-methoxy analog of Mitomycin C which possesses antitumor and antibiotic properties.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Indoles and derivatives
Subclass
Indolequinones
Intermediate Tree Nodes
Not available
Direct Parent
Mitomycins, mitosane and mitosene derivatives
Alternative Parents
Indoles Quinones Pyrrolizines Piperazines Vinylogous esters Vinylogous amides Pyrrolines Pyrrolidines Carbamate esters Organic carbonic acids and derivatives Azacyclic compounds Aziridines Dialkylamines Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework
Aliphatic heteropolycyclic compounds
Substituents
Mitosane core - Indole - Pyrrolizine - Quinone - 1,4-diazinane - Piperazine - Pyrrolidine - Pyrroline - Carbamic acid ester - Vinylogous amide - Vinylogous ester - Carbonic acid derivative - Ketone - Secondary amine - Aziridine - Secondary aliphatic amine - Azacycle - Hydrocarbon derivative - Organic oxide - Amine - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as mitomycins, mitosane and mitosene derivatives. These are a group of pyrroloindolediones, which carry a methyl group at the 6-position of their quinone moiety. The mitosane (containing an aziridine) and mitosene server as backbone for mitomycins and their derivatives.
External Descriptors
ether - mitomycin
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Product Properties
pKa
pKₐ: 13.27 (Predicted), pKₐ: 5 (Predicted)
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
INCHI
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
InChIKey
HYFMSAFINFJTFH-NGSRAFSJSA-N
Smiles
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC
Isomeric SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC
RTECS
CN1050000
Molecular Weight
349.34
Reaxy-Rn
768457
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=768457&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in methanol, chloroform, Benzene, water, and toluene.
Refractive Index
n20D1.64 (Predicted)
Boil Point(°C)
~587.4° C at 760 mmHg (Predicted)
Melt Point(°C)
159-161° C (dec.)
Molecular Weight
349.340 g/mol
XLogP3
0.300
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Rotatable Bond Count
5
Exact Mass
349.127 Da
Monoisotopic Mass
349.127 Da
Topological Polar Surface Area
130.000 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
772.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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