| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 28th, 2005 | 27 | Yes |
Popular Name: 10-Hydroxycamptothecin 10-Hydroxycamptothecin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 19685-09-7 , 64439-81-2 , 64439-81-2 / '19685-09-7 , 64439-81-2;19685-09-7 , [19685-09-7] , [64439-81-2]
(+/-)-4-Ethyl-4,9-dihydroxy-1H-Pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
(S)-4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
(S)-4-Ethyl-4,9-dihydroxy-1H-pyrano[3`,4`:6,7]indolizino[1,2-b]quinoline-3,14-(4H,12H)-dione
10-Hydroxycamptothecin; 19685-09-7; C17939
4-Ethyl-4,9-dihydroxy-1,12-dihydro-4H-2-oxa-6,12a-diaza-dibenzo[b,h]fluorene-3,13-dione
| 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) | 1.53 | 3.91 | -13.24 | 2 | 7 | 0 | 102 | 364.357 | 1 | ↓ |
| Hi High (pH 8-9.5) | 2.28 | 3.5 | -56.32 | 2 | 7 | 0 | 102 | 364.357 | 1 | ↓ |
| Hi High (pH 8-9.5) | 2.28 | 4.82 | -55.03 | 2 | 7 | 0 | 104 | 364.357 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| mechanism | Inhibitor of DNA enzyme topoisomerase I | ZereneX Building Blocks |
| Purity | 98% | APIChem |
| Therapy | antineoplastic | SMDC MicroSource |
| biological_use | Cytostatic | IBScreen Bioactives |
| mechanism | Inhibitor of DNA enzyme topoisomerase I | IBScreen Bioactives |
| biological_source | Minor alkaloid from Camptotheca acuminata (Nyssaceae) | ZereneX Building Blocks |
| Target | Topoisomerase | Selleck Chemicals |
| mechanism | Topoisomerase I inhibitor | IBScreen Bioactives |
| biological_use | Used in cancer chemotherapy | ZereneX Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 110 | 0.36 | Binding ≤ 10μM |
| Z80099-1-O | COLO 205 (Colon Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 9 | 0.42 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 410 | 0.33 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 9 | 0.42 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 4100 | 0.28 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 18 | 0.40 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 12 | 0.41 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 110 | 0.36 | Functional ≤ 10μM |
| Z80697-1-O | Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other | Other | 280 | 0.34 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 148 | 0.35 | Functional ≤ 10μM |
| Z81020-7-O | HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other | Other | 981 | 0.31 | Functional ≤ 10μM |
| Z81034-1-O | A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other | Other | 700 | 0.32 | Functional ≤ 10μM |
| Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 30 | 0.39 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 829 | 0.32 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 110 | 0.36 | Binding ≤ 1μM |
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 110 | 0.36 | Binding ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 700 | 0.32 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 110 | 0.36 | Functional ≤ 10μM |
| Z80697 | Z80697 | Bel-7402 (Hepatoma Cells) | 2470 | 0.29 | Functional ≤ 10μM |
| Z80099 | Z80099 | COLO 205 (Colon Adenocarcinoma Cells) | 9.1 | 0.42 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 148 | 0.35 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 3700 | 0.28 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 40 | 0.38 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 210 | 0.35 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 30 | 0.39 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 160 | 0.35 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 600 | 0.32 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 18 | 0.40 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 12 | 0.41 | Functional ≤ 10μM |
