| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 43 | No |
Popular Name: Irinotecan Irinotecan
Find On: PubMed — Wikipedia — Google
CAS Numbers: 100286-90-6 , 136572-09-3 , 97682-44-5
100286-90-6; C11294; CPT 11; CPT-11; Irinotecan hydrochloride
97682-44-5; Biotecan (TN); D08086; Irinotecan (INN)
97682-44-5; C16641; Irinotecan
Camptosar, Campto, CPT-11, Irinotecan
CPD000469166; IRINOTECAN HCl )trihydrate)
CPD000469166; IRINOTECAN HCl )trihydrate); SAM001246598
CPD000469166; Irinotecan hydrochloride; SAM001246598
Irinotecan hydrochloride trihydrate
Irinotecan Hydrochloride Trihydrate;Irinotecanum [INN-Latin]
| 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) | 4.10 | -1.53 | -52.64 | 2 | 10 | 1 | 115 | 587.697 | 5 | ↓ |
| Lo Low (pH 4.5-6) | 4.10 | -1.49 | -93.29 | 3 | 10 | 2 | 116 | 588.705 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.07e-01 g/l | DrugBank-approved |
| biological_use | Antineoplastic agent | IBScreen Bioactives IBScreen Bioactives |
| therap | antineoplastic; topoisomerase I inhibitor | MicroSource Spectrum |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP01505i; 1 hydrogen chloride; 3 water | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP01505i; SALT: 3 water; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| mechanism | Topoisomerase I inhibitor | IBScreen Bioactives |
| biological_use | Use is in colon cancer | IBScreen Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-1-E | Acetylcholinesterase (cluster #1 Of 12), Eukaryotic | Eukaryotes | 51 | 0.24 | Binding ≤ 10μM |
| Z103203-1-O | A375 (cluster #1 Of 3), Other | Other | 4 | 0.27 | Functional ≤ 10μM |
| Z80125-1-O | DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other | Other | 200 | 0.22 | Functional ≤ 10μM |
| Z80145-3-O | H69 (cluster #3 Of 4), Other | Other | 22 | 0.25 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 220 | 0.22 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 1200 | 0.19 | Functional ≤ 10μM |
| Z80211-1-O | LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 9015 | 0.16 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 4 | 0.27 | Functional ≤ 10μM |
| Z80482-2-O | SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other | Other | 100 | 0.23 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 6528 | 0.17 | Functional ≤ 10μM |
| Z80799-1-O | RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other | Other | 570 | 0.20 | Functional ≤ 10μM |
| Z81170-1-O | LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other | Other | 9 | 0.26 | Functional ≤ 10μM |
| Z81186-2-O | LS174T (Colon Adencocarcinoma Cells) (cluster #2 Of 2), Other | Other | 1160 | 0.19 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 1140 | 0.19 | Functional ≤ 10μM |
| Z81248-1-O | Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other | Other | 200 | 0.22 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 26.4 | 0.25 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 50.5 | 0.24 | Binding ≤ 1μM |
| ACES_HUMAN | P22303 | Acetylcholinesterase, Human | 50.5 | 0.24 | Binding ≤ 10μM |
| ACES_TORCA | P04058 | Acetylcholinesterase, Torca | 26.4 | 0.25 | Binding ≤ 10μM |
| Z103203 | Z103203 | A375 | 4 | 0.27 | Functional ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 4610 | 0.17 | Functional ≤ 10μM |
| Z80125 | Z80125 | DU-145 (Prostate Carcinoma) | 200 | 0.22 | Functional ≤ 10μM |
| Z80145 | Z80145 | H69 | 22 | 0.25 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 220 | 0.22 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 1200 | 0.19 | Functional ≤ 10μM |
| Z81170 | Z81170 | LNCaP (Prostate Carcinoma) | 9 | 0.26 | Functional ≤ 10μM |
| Z80211 | Z80211 | LoVo (Colon Adenocarcinoma Cells) | 4990 | 0.17 | Functional ≤ 10μM |
| Z81186 | Z81186 | LS174T (Colon Adencocarcinoma Cells) | 1160 | 0.19 | Functional ≤ 10μM |
| Z81248 | Z81248 | Malme-3M (Melanoma Cells) | 200 | 0.22 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 1140 | 0.19 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 4 | 0.27 | Functional ≤ 10μM |
| Z80799 | Z80799 | RPMI 8402 (Pre-T-lymphoblastoid Cells) | 570 | 0.20 | Functional ≤ 10μM |
| Z80482 | Z80482 | SK-MEL-2 (Melanoma Cells) | 100 | 0.23 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC | |
| Synthesis, secretion, and deacylation of Ghrelin |
