| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 19 | No |
(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
2-Chloro-2'-deoxy-beta-adenosine
2-Chloro-2'-deoxyadenosine; 2-Chlorodeoxyadenosine; CPD000058553; SAM001246526
2-CHLORO-2'-DEOXYADENOSINE; CPD000058553; SAM001246526
2-chloro-6-amino-9-(2-deoxy-beta-D-erythro-pentofuranosyl)purine
2-Chloro-6-amino-9-(2-deoxy-beta-D-erythropentofuranosyl)purine
4291-63-8; Cladribine (JAN/USAN/INN); D01370; Leustatin (TN)
cladribina; cladribine; cladribinum
CPD000058553; 2-CHLORO-2'-DEOXYADENOSINE
| 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) | 0.10 | -2.49 | -11.31 | 4 | 8 | 0 | 119 | 285.691 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.35e+00 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| Target | DNA/RNA Synthesis | Selleck Chemicals |
| PUBCHEM_PATENT_ID | EP0190726A2; EP0364559A1; EP0364559B1; EP0473708A1; EP0473708B1; EP0547910A1; EP0547910B1; EP0604409A1; EP0626853A1; EP0626853B1; EP0642347A1; EP0683781A1; EP0715523A1; EP0776211A1; EP0778898A1; EP0799046A1; EP0801571A1; EP0817790A1; EP1035202A3; EP105645 | IBM Patent Data |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP03655c | NIH Clinical Collection via PubChem |
| UniProt Database Links | S29A3_HUMAN | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP03655c | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100515-1-O | HPAC (Pancreatic Adenocarcinoma) (cluster #1 Of 2), Other | Other | 9320 | 0.37 | Functional ≤ 10μM |
| Z100733-1-O | CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other | Other | 131 | 0.51 | Functional ≤ 10μM |
| Z80064-1-O | CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other | Other | 1 | 0.66 | Functional ≤ 10μM |
| Z80132-1-O | EL4 (Thymoma Cells) (cluster #1 Of 2), Other | Other | 848 | 0.45 | Functional ≤ 10μM |
| Z80166-12-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other | Other | 9440 | 0.37 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 7690 | 0.38 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 393 | 0.47 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 2350 | 0.41 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 8280 | 0.37 | Functional ≤ 10μM |
| Z80414-1-O | Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other | Other | 9 | 0.59 | Functional ≤ 10μM |
| Z80742-1-O | C6 (Glioma Cells) (cluster #1 Of 3), Other | Other | 9070 | 0.37 | Functional ≤ 10μM |
| Z80928-2-O | HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other | Other | 9430 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80742 | Z80742 | C6 (Glioma Cells) | 9070 | 0.37 | Functional ≤ 10μM |
| Z80064 | Z80064 | CCRF-CEM (T-cell Leukemia) | 0.5 | 0.69 | Functional ≤ 10μM |
| Z100733 | Z100733 | CT26 (Colon Carcinoma Cells) | 131 | 0.51 | Functional ≤ 10μM |
| Z80132 | Z80132 | EL4 (Thymoma Cells) | 848 | 0.45 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 9430 | 0.37 | Functional ≤ 10μM |
| Z100515 | Z100515 | HPAC (Pancreatic Adenocarcinoma) | 9320 | 0.37 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 9440 | 0.37 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 170 | 0.50 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 393 | 0.47 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2350 | 0.41 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 8280 | 0.37 | Functional ≤ 10μM |
| Z80414 | Z80414 | Raji (B-lymphoblastic Cells) | 9 | 0.59 | Functional ≤ 10μM |
