| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 15th, 2005 | 20 | No |
Popular Name: Fludarabine Fludarabine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 146-78-1 , 21679-14-1
(2R,3S,4S,5R)-2-(6-amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
(2R,3S,4S,5R)-2-(6-Amino-2-fluoro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
2-Fluoroadenine-9-beta-D-arabinofuranoside
21679-14-1; D07966; Fludarabine (INN); Fluradosa (TN)
AMINOFLUOROPURINYLHYDROXYMETHYLTETRAHYDROFURANDIO
| 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) | -0.37 | -5.85 | -13.27 | 5 | 9 | 0 | 140 | 285.235 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 200 | TCI |
| MP | 265 - 267 | Enamine Building Blocks |
| MP | 265...267 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| PUBCHEM_PATENT_ID | EP0010668A1; EP0355135A1; EP0355135B1; EP0464137A1; EP0614462A1; EP0614462B1; EP0670845A1; EP0670845B1; EP0763049A1; EP0817790A1; EP0831873A1; US4309419; US4381344; US4481197; US4997926; US5602246; US5668270; WO1990011081A1; WO1993016706A1; WO1994012514A1 | IBM Patent Data |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Enamine; NCC_SUPPLIER_STRUCTURE_ID : 207682234 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Enamine; SUPPLIER_STRUCTURE_ID: 207682234 | NIH Clinical Collection via PubChem |
| Target | STAT, DNA/RNA Synthesis | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R-2-E | Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic | Eukaryotes | 6 | 0.58 | Binding ≤ 10μM |
| AA2AR-1-E | Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic | Eukaryotes | 28 | 0.53 | Binding ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 400 | 0.45 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 260 | 0.46 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 3000 | 0.39 | Functional ≤ 10μM |
| Z80945-1-O | HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other | Other | 9000 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 5.9 | 0.58 | Binding ≤ 1μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 28 | 0.53 | Binding ≤ 1μM |
| AA1R_RAT | P25099 | Adenosine A1 Receptor, Rat | 5.9 | 0.58 | Binding ≤ 10μM |
| AA2AR_RAT | P30543 | Adenosine A2a Receptor, Rat | 28 | 0.53 | Binding ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 400 | 0.45 | Functional ≤ 10μM |
| Z80945 | Z80945 | HEp-2 (Laryngeal Carcinoma Cells) | 9000 | 0.35 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 150 | 0.48 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 3000 | 0.39 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Adenosine P1 receptors | |
| G alpha (i) signalling events | |
| G alpha (s) signalling events | |
| NGF-independant TRKA activation |
