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138069-52-0 | [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13,13',13''-[phosphinothioylidynetris(imino-2,1-ethanediyl)]tris[5b,6,7,12b,13,14-hexahydro-6-hydroxy-13-methyl-, hydroxide (1:3), (5bR,5'bR,5''bR,6S,6'S,6''S,12bS,12'bS,12''bS)-
CAS No: 138069-52-0 Catalog No: AG0017XT MDL No:
Product Description
Catalog Number:
AG0017XT
Chemical Name:
[1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13,13',13''-[phosphinothioylidynetris(imino-2,1-ethanediyl)]tris[5b,6,7,12b,13,14-hexahydro-6-hydroxy-13-methyl-, hydroxide (1:3), (5bR,5'bR,5''bR,6S,6'S,6''S,12bS,12'bS,12''bS)-
CAS Number:
138069-52-0
Molecular Formula:
C66H75N6O18PS
Molecular Weight:
1303.3699
IUPAC Name:
(1S,12S,13R)-24-[2-[bis[2-[(1S,12S,13R)-12-hydroxy-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-24-yl]ethylamino]phosphinothioylamino]ethyl]-24-methyl-5,7,18,20-tetraoxa-24-azoniahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol;trihydroxide
InChI:
InChI=1S/C66H72N6O15PS.3H2O/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72;;;/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89);3*1H2/q+3;;;/p-3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?;;;/m0.../s1
InChI Key:
KIGCDEJCMKDBHU-NIQQUOCOSA-K
SMILES:
O[C@H]1Cc2cc3OCOc3cc2[C@@H]2[C@H]1c1ccc3c(c1C[N+]2(C)CCNP(=S)(NCC[N+]1(C)Cc2c([C@@H]4[C@H]1c1cc5OCOc5cc1C[C@@H]4O)ccc1c2OCO1)NCC[N+]1(C)Cc2c([C@@H]4[C@H]1c1cc5OCOc5cc1C[C@@H]4O)ccc1c2OCO1)OCO3.[OH-].[OH-].[OH-]
UNII:
6251Q9UK1S
Properties
Complexity:
2380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
1302.46g/mol
Formal Charge:
0
Heavy Atom Count:
92
Hydrogen Bond Acceptor Count:
22
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
1303.384g/mol
Monoisotopic Mass:
1302.46g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
243A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Pancreatic cancer cells retain the epithelial-related phenotype and modify mitotic spindle microtubules after the administration of ukrain in vitro. | Anti-cancer drugs 20121001 |
| IGHV gene rearrangements as outcome predictors for CLL patients: experience of Ukrainian group. | Medical oncology (Northwood, London, England) 20120601 |
| The effect of monotherapy and combined therapy with NSC-631570 (ukrain) on growth of low- and high-metastasizing B16 melanoma in mice. | Journal of oncology pharmacy practice : official publication of the International Society of Oncology Pharmacy Practitioners 20111201 |
| Malignant phenotype of renal cell carcinoma cells is switched by ukrain administration in vitro. | Anti-cancer drugs 20110901 |
| Effect of ukrain on cell survival and apoptosis in the androgen-independent prostate cancer cell line PC-3. | Journal of environmental pathology, toxicology and oncology : official organ of the International Society for Environmental Toxicology and Cancer 20110101 |
| The effect of NSC-631570 (ukrain) alone and in combination with pathogen-associated molecules on cell cycle distribution and apoptosis induction of mouse melanoma cells with different biological properties. | Experimental oncology 20100701 |
| Comparative investigation of the effect of ukrain on growth of ascites and solid forms of Ehrlich's carcinoma. | Experimental oncology 20100701 |
| [The age dynamics of spontaneous and induced in vitro chromosome aberrations in human lymphocytes under natural and radiation induced senescence]. | Radiatsionnaia biologiia, radioecologiia 20100101 |
| Ukrain affects pancreas cancer cell phenotype in vitro by targeting MMP-9 and intra-/extracellular SPARC expression. | Pancreatology : official journal of the International Association of Pancreatology (IAP) ... [et al.] 20100101 |
| [Changes in amino acid patterns of blood plasma in tumor patients treated with anticancer drug NSC-631570: possible approaches to cancer diagnostics]. | Biomeditsinskaia khimiia 20080101 |
| Ukrain modulates glial fibrillary acidic protein, but not connexin 43 expression, and induces apoptosis in human cultured glioblastoma cells. | Anti-cancer drugs 20070701 |
| The clinical efficacy of adjuvant systemic chemotherapy with gemcitabine and NSC-631570 in advanced pancreatic cancer. | Hepato-gastroenterology 20070101 |
| In-vitro toxicity of Ukrain against human Ewing tumor cell lines. | Anti-cancer drugs 20061001 |
| NF-kappaB does not influence the induction of apoptosis by Ukrain. | Cancer biology & therapy 20060701 |
| Effect of Ukrain on matrix metalloproteinase-2 and Secreted Protein Acidic and Rich in Cysteine (SPARC) expression in human glioblastoma cells. | Anti-cancer drugs 20060201 |
| Proapoptotic activity of Ukrain is based on Chelidonium majus L. alkaloids and mediated via a mitochondrial death pathway. | BMC cancer 20060101 |
| Effect of Ukrain on the growth and metastasizing of Lewis carcinoma in C57BL/6 mice. | Drugs under experimental and clinical research 20050101 |
| Ukrain - a new cancer cure? A systematic review of randomised clinical trials. | BMC cancer 20050101 |
| Effect of selected alcohol dehydrogenase inhibitors on human hepatic lactate dehydrogenase activity - an in vitro study. | Journal of applied toxicology : JAT 20050101 |
| [Effect of alkaloid sanguinarine and a pharmaceutical preparation ukrain on modulation of vesicular membrane fusion and actin cytoskeleton of macrophages]. | Tsitologiia 20050101 |
| [Cysteine proteinases and their inhibitors in the development of mouse HA-1 hepatoma and antineoplastic therapy]. | Biomeditsinskaia khimiia 20040101 |
| Contraceptive practices and intentions of Ukrainian women. | The European journal of contraception & reproductive health care : the official journal of the European Society of Contraception 20031201 |
| Fibronectin and laminin increase resistance to ionizing radiation and the cytotoxic drug Ukrain in human tumour and normal cells in vitro. | International journal of radiation biology 20030901 |
| [Off-label use in oncology. Quackery or progress?]. | MMW Fortschritte der Medizin 20021010 |
| Efficacy of ukrain in the treatment of pancreatic cancer. | Langenbeck's archives of surgery 20020601 |
| NSC-631570 (Ukrain) in the palliative treatment of pancreatic cancer. Results of a phase II trial. | Langenbeck's archives of surgery 20020301 |
| Ukrain, an alkaloid thiophosphoric acid derivative of Chelidonium majus L. protects human fibroblasts but not human tumour cells in vitro against ionizing radiation. | International journal of radiation biology 20020101 |
| The influence of the sorptive properties of organic soils on the migration rate of 137Cs. | Journal of environmental radioactivity 20020101 |
| [Functional-ecological and age-specific regularities in radionuclide concentration in freshwater molluscs from the Chernobyl Atomic Energy Station exclusion zone]. | Radiatsionnaia biologiia, radioecologiia 20010101 |
| [The inhibition enzymatic hydrolysis of acetylthiocholine by acetylcholinesterase using principal alkaloids isolated from celandine and macleya and their derivatives]. | Tsitologiia 20010101 |
| Clinical testing of Ukrain. | The Lancet. Oncology 20010101 |
| Basic central pharmacological properties of thiophosphoric acid alkaloid derivatives from Chelidonium majus L. | Polish journal of pharmacology and pharmacy 19920101 |
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