| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 2nd, 2009 | 31 | No |
Popular Name: Topotecan hydrochloride Topotecan hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 119413-54-6 , 123948-87-8 , [119413-54-6]
9-[(Dimethylamino)methyl]-10-hydroxy-(20S)-camptothecin
CPD000466344; SAM001246651; TOPOTECAN HCL
| 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) | 2.31 | 6.39 | -40.99 | 3 | 8 | 0 | 108 | 422.461 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.31 | 4.23 | -51.04 | 2 | 8 | 0 | 107 | 421.453 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.31 | 2.6 | -55.53 | 2 | 8 | 0 | 105 | 421.453 | 3 | ↓ |
| Mid Mid (pH 6-8) | 2.31 | 4.49 | -55.45 | 1 | 8 | 0 | 110 | 420.445 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 98% | APIChem |
| Therapy | antineoplastic; topoisomerase I inhibitor | SMDC Pharmakon |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP02510t; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP02510t; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HIF1A-1-E | Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic | Eukaryotes | 60 | 0.33 | Binding ≤ 10μM |
| TOP1-1-E | DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 50 | 0.33 | Binding ≤ 10μM |
| Z100519-1-O | KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other | Other | 5 | 0.37 | Functional ≤ 10μM |
| Z103203-1-O | A375 (cluster #1 Of 3), Other | Other | 13 | 0.36 | Functional ≤ 10μM |
| Z80019-1-O | A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other | Other | 49 | 0.33 | Functional ≤ 10μM |
| Z80026-1-O | AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 300 | 0.29 | Functional ≤ 10μM |
| Z80039-1-O | BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other | Other | 3800 | 0.24 | Functional ≤ 10μM |
| Z80105-1-O | COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other | Other | 20 | 0.35 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 1200 | 0.27 | Functional ≤ 10μM |
| Z80145-3-O | H69 (cluster #3 Of 4), Other | Other | 63 | 0.33 | Functional ≤ 10μM |
| Z80152-1-O | HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other | Other | 74 | 0.32 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 52 | 0.33 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 880 | 0.27 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 1700 | 0.26 | Functional ≤ 10μM |
| Z80188-1-O | KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other | Other | 440 | 0.29 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 601 | 0.28 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 36 | 0.34 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 5550 | 0.24 | Functional ≤ 10μM |
| Z80269-1-O | MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 38 | 0.34 | Functional ≤ 10μM |
| Z80316-1-O | NCI-H128 (cluster #1 Of 1), Other | Other | 31 | 0.34 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 45 | 0.33 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 45 | 0.33 | Functional ≤ 10μM |
| Z80475-1-O | SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other | Other | 26 | 0.34 | Functional ≤ 10μM |
| Z80482-2-O | SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other | Other | 140 | 0.31 | Functional ≤ 10μM |
| Z80493-1-O | SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other | Other | 48 | 0.33 | Functional ≤ 10μM |
| Z80495-1-O | SK-VLB (cluster #1 Of 1), Other | Other | 150 | 0.31 | Functional ≤ 10μM |
| Z80548-1-O | THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other | Other | 1500 | 0.26 | Functional ≤ 10μM |
| Z80559-1-O | U251 (cluster #1 Of 3), Other | Other | 500 | 0.28 | Functional ≤ 10μM |
| Z80596-1-O | WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other | Other | 1300 | 0.27 | Functional ≤ 10μM |
| Z80623-1-O | Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other | Other | 160 | 0.31 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 87 | 0.32 | Functional ≤ 10μM |
| Z80697-1-O | Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other | Other | 78 | 0.32 | Functional ≤ 10μM |
| Z80712-2-O | T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other | Other | 104 | 0.32 | Functional ≤ 10μM |
| Z80799-1-O | RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other | Other | 21 | 0.35 | Functional ≤ 10μM |
| Z80928-1-O | HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other | Other | 1100 | 0.27 | Functional ≤ 10μM |
| Z81017-1-O | WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 56 | 0.33 | Functional ≤ 10μM |
| Z81020-7-O | HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other | Other | 60 | 0.33 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 7100 | 0.23 | Functional ≤ 10μM |
| Z81034-1-O | A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other | Other | 8700 | 0.23 | Functional ≤ 10μM |
| Z81084-1-O | KB VCR R (cluster #1 Of 1), Other | Other | 339 | 0.29 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 70 | 0.32 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 9 | 0.36 | Functional ≤ 10μM |
| Z81184-1-O | LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other | Other | 5 | 0.37 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 79 | 0.32 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 1600 | 0.26 | Functional ≤ 10μM |
| Z81248-1-O | Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other | Other | 1000 | 0.27 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 3 | 0.38 | Functional ≤ 10μM |
| Z81342-1-O | Tumour Cell Lines (cluster #1 Of 1), Other | Other | 40 | 0.33 | Functional ≤ 10μM |
| Z80682-2-O | A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other | Other | 3100 | 0.25 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 1000 | 0.27 | Binding ≤ 1μM |
| HIF1A_HUMAN | Q16665 | Hypoxia-inducible Factor 1 Alpha, Human | 60 | 0.33 | Binding ≤ 1μM |
| TOP1_HUMAN | P11387 | DNA Topoisomerase I, Human | 1080 | 0.27 | Binding ≤ 10μM |
| HIF1A_HUMAN | Q16665 | Hypoxia-inducible Factor 1 Alpha, Human | 60 | 0.33 | Binding ≤ 10μM |
| Z80019 | Z80019 | A-427 (Lung Carcinoma Cells) | 49 | 0.33 | Functional ≤ 10μM |
| Z81034 | Z81034 | A2780 (Ovarian Carcinoma Cells) | 1100 | 0.27 | Functional ≤ 10μM |
| Z103203 | Z103203 | A375 | 13 | 0.36 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 1090 | 0.27 | Functional ≤ 10μM |
| Z80026 | Z80026 | AGS (Gastric Adenocarcinoma Cells) | 300 | 0.29 | Functional ≤ 10μM |
| Z80697 | Z80697 | Bel-7402 (Hepatoma Cells) | 1400 | 0.26 | Functional ≤ 10μM |
| Z80039 | Z80039 | BGC-823 (Stomach Adenocarcinoma Cells) | 3800 | 0.24 | Functional ≤ 10μM |
| Z80105 | Z80105 | COR-L23 (Lung Carcinoma Cells) | 13.2 | 0.36 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 1000 | 0.27 | Functional ≤ 10μM |
| Z80145 | Z80145 | H69 | 15.9 | 0.35 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 100 | 0.32 | Functional ≤ 10μM |
| Z80152 | Z80152 | HCT-8 (Ileocecal Adenocarcinoma) | 74 | 0.32 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 1600 | 0.26 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 1600 | 0.26 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 12 | 0.36 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 1350 | 0.27 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 1100 | 0.27 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 220 | 0.30 | Functional ≤ 10μM |
| Z80188 | Z80188 | KB 3-1 (Cervical Epithelial Carcinoma Cells) | 40 | 0.33 | Functional ≤ 10μM |
| Z81084 | Z81084 | KB VCR R | 339 | 0.29 | Functional ≤ 10μM |
| Z100519 | Z100519 | KETR3 (Renal Carcinoma Cells) | 4.9 | 0.38 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 100 | 0.32 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 9 | 0.36 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 11.6 | 0.36 | Functional ≤ 10μM |
| Z81184 | Z81184 | LOX IMVI (Melanoma Cells) | 5 | 0.37 | Functional ≤ 10μM |
| Z81248 | Z81248 | Malme-3M (Melanoma Cells) | 1000 | 0.27 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 1.8 | 0.39 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 1 | 0.41 | Functional ≤ 10μM |
| Z80269 | Z80269 | MKN-45 (Gastric Adenocarcinoma Cells) | 38 | 0.34 | Functional ≤ 10μM |
| Z80316 | Z80316 | NCI-H128 | 31 | 0.34 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 610 | 0.28 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 40 | 0.33 | Functional ≤ 10μM |
| Z80623 | Z80623 | Panel (56 Tumour Cell Lines) | 160 | 0.31 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 1000 | 0.27 | Functional ≤ 10μM |
| Z80799 | Z80799 | RPMI 8402 (Pre-T-lymphoblastoid Cells) | 12 | 0.36 | Functional ≤ 10μM |
| Z80475 | Z80475 | SK-BR-3 (Breast Adenocarcinoma) | 26 | 0.34 | Functional ≤ 10μM |
| Z80482 | Z80482 | SK-MEL-2 (Melanoma Cells) | 140 | 0.31 | Functional ≤ 10μM |
| Z80493 | Z80493 | SK-OV-3 (Ovarian Carcinoma Cells) | 44 | 0.33 | Functional ≤ 10μM |
| Z80495 | Z80495 | SK-VLB | 149 | 0.31 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 3.2 | 0.38 | Functional ≤ 10μM |
| Z80712 | Z80712 | T47D (Breast Carcinoma Cells) | 104 | 0.32 | Functional ≤ 10μM |
| Z80548 | Z80548 | THP-1 (Acute Monocytic Leukemia Cells) | 1500 | 0.26 | Functional ≤ 10μM |
| Z81342 | Z81342 | Tumour Cell Lines | 40 | 0.33 | Functional ≤ 10μM |
| Z80559 | Z80559 | U251 | 500 | 0.28 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 56 | 0.33 | Functional ≤ 10μM |
| Z80596 | Z80596 | WISH (Amniotic Epithelial Cells) | 1300 | 0.27 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 3100 | 0.25 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Circadian Clock | |
| NOTCH1 Intracellular Domain Regulates Transcription | |
| Oxygen-dependent asparagine hydroxylation of Hypoxia-inducible Factor Alpha | |
| Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha | |
| Regulation of gene expression by Hypoxia-inducible Factor |
