| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 16th, 2005 | 19 | No |
Popular Name: Azathioprine Azathioprine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 446-86-6 , 55774-33-9 , [446-86-6]
1H-Purine, 6-((1-methyl-4-nitro-1H-imidazol-5-yl)thio)-
1H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
446-86-6; Azasan (TN); Azathioprine (JP16/USP/INN); D00238; Imuran (TN)
446-86-6; Azathioprine; C06837
446-86-6; Azathioprine; CPD000427366; SAM002589938
446-86-6; Azathioprine; Prestwick_41
55774-33-9 (hydrochloride salt)
55774-33-9; Azathioprine sodium (USP); D03033; Imuran (TN)
6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-1H-purine
6-((1-Methyl-4-nitro-1H-imidazol-5-yl)thio)-9H-purine
6-((1-Methyl-4-nitroimidazol-5-yl)thio)purine
6-(1'-Methyl-4'-nitro-5'-imidazolyl)-mercaptopurine
6-(1'-Methyl-4'-nitro-5'-imidazolyl)mercaptopurine
6-(1-Methyl-4-nitroimidazol-5-yl)thiopurine
6-(1-Methyl-4-nitroimidazol-5-ylthio)purin
6-(1-Methyl-4-nitroimidazol-5-ylthio)purin [Czech]
6-(1-Methyl-p-nitro-5-imidazolyl)-thiopurine
6-(1-Methyl-p-nitro-5-imidazolyl)thiopurine
6-(3-Methyl-5-nitro-3H-imidazol-4-ylsulfanyl)-7H-purine
6-(3-methyl-5-nitroimidazol-4-yl)sulfanyl-7H-purine
6-(Methyl-p-nitro-5-imidazolyl)-thiopurine
6-(Methyl-p-nitro-5-imidazolyl)thiopurine
6-({4-nitro-1-methyl-1H-imidazol-5-yl}sulfanyl)-7H-purine
6-1'-Methyl,4'-nitro,5'-imidazolyl mercaptopurine
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)sulfanyl]-7H-purine
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-1H-Purine
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-7H-purine
6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-9H-purine
6-[(1-Methyl-4-nitroimidazol-5-yl)- thio] purine
6-[(1-Methyl-4-nitroimidazol-5-yl)thio]purine
9H-Purine, 6-[(1-methyl-4-nitro-1H-imidazol-5-yl)thio]-
Azasan, Imuran, Azamun, BW-57-322, NSC-39084
Azasan, Imuran, Azamun, BW-57-322, NSC-39084, Azathioprine
Azathioprin;Azatioprin;Azothioprine
Azathioprin;Azothioprine;Azatioprin
Azathioprine [USAN:INN:BAN:JAN]
Azathioprine; CPD000427366; SAM002589938
INN); Azathioprine Sodium (FDA
Methylnitroimidazolylmercaptopurine
Purine, 6-((1-methyl-4-nitroimidazol-5-yl)thio)-
Purine, 6-(1-methyl-4-nitro-5-imidazolylthio)-
Purine, 6-[(1-methyl-4-nitroimidazol-5-yl)thio]-
Thiopurine 6-(1-methyl-4-nitroimidazol-5-yl)
USP); Azathioprine Sodium (FDA
| 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) | 0.50 | 7.86 | -28.67 | 1 | 9 | 0 | 118 | 277.269 | 3 | ↓ |
| Hi High (pH 8-9.5) | 0.50 | 7.39 | -51.02 | 0 | 9 | -1 | 116 | 276.261 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.662 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.07e+00 g/l | DrugBank-approved |
| Purity | 97% | APIChem |
| Purity | >95% | Matrix Scientific |
| Indications | antineoplastic, immunosuppressive | KeyOrganics Bioactives |
| Patent Database Links | EP0970694; EP0984012; EP1104760; EP1176140; EP1229034; EP1310488; EP1382339; EP1471054; EP1537858; EP1538164; EP1557173; EP1580188; EP1593386; EP1607103; EP1611879; EP1623721; EP1649857; EP1686130; EP1712220; EP1717247; EP1754472; EP1762248; EP1769807; EP | ChEBI |
| therap | immunosuppressant, antineoplastic, antirheumatic | MicroSource Spectrum |
| Indications | immunosuppressive | KeyOrganics Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : A-3846; NCC_SUPPLIER_SAMPLE_COMMENTS : YELLOW POWDER | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| Therapy | Purine analog; purine synthesis inhibitor; immunosuppressant | SMDC Iconix |
| Target | Rho | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: A-3846; SUPPLIER_COMMENTS: YELLOW POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100081-3-O | PBMC (Peripheral Blood Mononuclear Cells) (cluster #3 Of 4), Other | Other | 230 | 0.49 | Functional ≤ 10μM |
| Z50425-15-O | Plasmodium Falciparum (cluster #15 Of 22), Other | Other | 10000 | 0.37 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100081 | Z100081 | PBMC (Peripheral Blood Mononuclear Cells) | 230.4 | 0.49 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 10000 | 0.37 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.