| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 32 | No |
Popular Name: Mitoxantrone Hydrochloride Mitoxantrone Hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 65271-80-9 , 70476-82-3 , 70476-82-3, 65271-80-9 [m , 70476-82-3, 65271-80-9 [mitoxantrone] , [65271-80-9] , [70476-82-3]
1,4-Dihydroxy-5,8-bis(2-((2-hydroxyethyl)amino)ethylamino)-9,10-anthracenedione diacetate
1,4-Dihydroxy-5,8-bis-[2-(2-hydroxy-ethylamino)-ethylamino]-anthraquinone
1,4-Dihydroxy-5,8-bis-[2-(2-hydroxyethylamino)ethylamino]anthraquinone dihydrochloride
5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxy-9,10-anthracenedione diacetate
5,8-Bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxyanthraquinone 1,4-diaceate
65271-80-9; C11195; Mitoxantrone
65271-80-9; D08224; Misostol (TN); Mitoxantrone (INN)
65271-80-9; Mitoxantrone dihydrochloride; Prestwick_571
70476-82-3; CPD001563707; MITOXANTRONE; SAM002699896
70476-82-3; D02166; Mitoxantrone hydrochloride (JAN/USP); Novantron (TN)
Anthraquinone, 5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)-1,4-dihydroxy-, 1,4-diacetate (salt)
CPD001563707; MITOXANTRONE; SAM002699896
Mitoxantrone (INN); Mitoxantrone HCl (FDA
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 0.36 | -2.16 | -97.76 | 10 | 10 | 2 | 172 | 446.504 | 12 | ↓ |
| Hi High (pH 8-9.5) | 0.36 | -3.57 | -51.37 | 9 | 10 | 1 | 168 | 445.496 | 12 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| biological_use | Antineoplastic agent against | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 7.34e-01 g/l | DrugBank-approved |
| Purity | 97% | Fluorochem |
| UniProt Database Links | ABCG2_HUMAN; ABCG2_MACMU; PKNB_MYCTU; YHEH_BACSU; YHEI_BACSU | ChEBI |
| Therapy | antineoplastic | SMDC Iconix |
| biological_use | Antineoplastic agent against | IBScreen Bioactives |
| mechanism | DNA intercalator | IBScreen Bioactives |
| Patent Database Links | EP1348707; EP1475094; EP1498127; EP1537858; EP1538164; EP1574499; EP1579874; EP1580188; EP1616563; EP1649857; EP1655039; EP1710256; EP1717247; EP1726650; EP1728863; EP1738759; EP1749540; EP1813609; EP1837031; EP1839648; EP1842567; EP1849480; EP1870105; EP | ChEBI |
| biological_use | metastatic breast cancer, acute myeloid leukemia, and non-Hodgkin's lymphoma | IBScreen Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : MZ-3013; NCC_SUPPLIER_SAMPLE_COMMENTS : BLACK-BLUE CRYSTALLINE POWDER; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: MZ-3013; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: BLACK-BLUE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| Target | Topoisomerase | Selleck Chemicals |
| Patent Database Links | US2007270504 | ChEBI |
| Purity | USP26 | APIChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP2A-1-E | DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 5300 | 0.23 | Binding ≤ 10μM |
| Z100250-1-O | Calf Thymus DNA (cluster #1 Of 2), Other | Other | 400 | 0.28 | Binding ≤ 10μM |
| Z50380-1-O | Mycobacterium Smegmatis (cluster #1 Of 4), Other | Other | 9700 | 0.22 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 1259 | 0.26 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 10 | 0.35 | Functional ≤ 10μM |
| Z80018-2-O | A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other | Other | 26 | 0.33 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 3600 | 0.24 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 6 | 0.36 | Functional ≤ 10μM |
| Z80138-1-O | G-361 (Melanoma Cells) (cluster #1 Of 1), Other | Other | 1 | 0.39 | Functional ≤ 10μM |
| Z80156-1-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other | Other | 8200 | 0.22 | Functional ≤ 10μM |
| Z80164-1-O | HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other | Other | 66 | 0.31 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 8700 | 0.22 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 7 | 0.36 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 10 | 0.35 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 10 | 0.35 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 9 | 0.35 | Functional ≤ 10μM |
| Z80254-1-O | MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other | Other | 30 | 0.33 | Functional ≤ 10μM |
| Z80255-2-O | MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other | Other | 28 | 0.33 | Functional ≤ 10μM |
| Z80269-1-O | MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 12 | 0.35 | Functional ≤ 10μM |
| Z80354-1-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 4), Other | Other | 6 | 0.36 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 4 | 0.37 | Functional ≤ 10μM |
| Z80364-1-O | P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other | Other | 395 | 0.28 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 7 | 0.36 | Functional ≤ 10μM |
| Z80433-1-O | RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other | Other | 30 | 0.33 | Functional ≤ 10μM |
| Z80463-1-O | SCOV-3 (cluster #1 Of 1), Other | Other | 5 | 0.36 | Functional ≤ 10μM |
| Z80475-2-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other | Other | 16 | 0.34 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 9800 | 0.22 | Functional ≤ 10μM |
| Z80601-1-O | XRS6 (cluster #1 Of 1), Other | Other | 10 | 0.35 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 8000 | 0.22 | Functional ≤ 10μM |
| Z80768-1-O | CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other | Other | 3 | 0.37 | Functional ≤ 10μM |
| Z80928-3-O | HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other | Other | 7200 | 0.22 | Functional ≤ 10μM |
| Z81017-2-O | WiDr (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other | Other | 8 | 0.35 | Functional ≤ 10μM |
| Z81034-6-O | A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other | Other | 6 | 0.36 | Functional ≤ 10μM |
| Z81043-1-O | N592 (cluster #1 Of 2), Other | Other | 20 | 0.34 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 646 | 0.27 | Functional ≤ 10μM |
| Z81247-2-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other | Other | 100 | 0.31 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 960 | 0.26 | Functional ≤ 10μM |
| Z81261-1-O | UACC-375 (cluster #1 Of 1), Other | Other | 48 | 0.32 | Functional ≤ 10μM |
| Z81341-1-O | Tumor Cell Lines (cluster #1 Of 1), Other | Other | 27 | 0.33 | Functional ≤ 10μM |
| Q7ZJM1-1-V | Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral | Viruses | 8000 | 0.22 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100250 | Z100250 | Calf Thymus DNA | 400 | 0.28 | Binding ≤ 1μM |
| Z100250 | Z100250 | Calf Thymus DNA | 3400 | 0.24 | Binding ≤ 10μM |
| TOP2A_HUMAN | P11388 | DNA Topoisomerase II Alpha, Human | 5300 | 0.23 | Binding ≤ 10μM |
| Q7ZJM1_9HIV1 | Q7ZJM1 | Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 | 3800 | 0.24 | Binding ≤ 10μM |
| Z80018 | Z80018 | A-375 (Malignant Melanoma Cells) | 26 | 0.33 | Functional ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 0.55 | 0.41 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 3.1 | 0.37 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 3600 | 0.24 | Functional ≤ 10μM |
| Z80768 | Z80768 | CH1 (Ovarian Carcinoma Cells) | 2.65 | 0.38 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 5.6 | 0.36 | Functional ≤ 10μM |
| Z80138 | Z80138 | G-361 (Melanoma Cells) | 0.65 | 0.40 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 22 | 0.34 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 100 | 0.31 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 0.81 | 0.40 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 10 | 0.35 | Functional ≤ 10μM |
| Z80164 | Z80164 | HT-1080 (Fibrosarcoma Cells) | 66 | 0.31 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 10 | 0.35 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 133.5 | 0.30 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.1 | 0.44 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 1290 | 0.26 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 20 | 0.34 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 1000 | 0.26 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 0.35 | 0.41 | Functional ≤ 10μM |
| Z80254 | Z80254 | MES-SA (Uterine Sarcoma Cells) | 3 | 0.37 | Functional ≤ 10μM |
| Z80255 | Z80255 | MES-SA/DxS (Uterine Sarcoma Cells) | 28 | 0.33 | Functional ≤ 10μM |
| Z80269 | Z80269 | MKN-45 (Gastric Adenocarcinoma Cells) | 12 | 0.35 | Functional ≤ 10μM |
| Z50380 | Z50380 | Mycobacterium Smegmatis | 5020 | 0.23 | Functional ≤ 10μM |
| Z81043 | Z81043 | N592 | 20 | 0.34 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 5.8 | 0.36 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 4.3 | 0.37 | Functional ≤ 10μM |
| Z80364 | Z80364 | P388/ADR (Lymphoma Cells) | 194 | 0.29 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 7 | 0.36 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1.12 | 0.39 | Functional ≤ 10μM |
| Z80433 | Z80433 | RPMI-8226 (Multiple Myeloma Cells) | 180 | 0.30 | Functional ≤ 10μM |
| Z80463 | Z80463 | SCOV-3 | 5.3 | 0.36 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 16 | 0.34 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 5.3 | 0.36 | Functional ≤ 10μM |
| Z81341 | Z81341 | Tumor Cell Lines | 27 | 0.33 | Functional ≤ 10μM |
| Z81261 | Z81261 | UACC-375 | 48 | 0.32 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 10 | 0.35 | Functional ≤ 10μM |
| Z80601 | Z80601 | XRS6 | 10 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G0 and Early G1 |
