| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 19th, 2004 | 14 | Yes |
Popular Name: Temozolomide Temozolomide
Find On: PubMed — Wikipedia — Google
CAS Numbers: 147127-20-6 , 208107-14-6 , 85622-93-1 , [147127-20-6] , [85622-93-1]
1-(6-Aminopurin-9-yl)propan-2-yloxymethylphosphonic acid
3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-1,2,3,5-tetrazine-8-carboxamide
3,4-Dihydro-3-methyl-4-oxoimidazo(5,1-d)-as-tetrazine-8-carboxamide
3-Methyl-4-oxo-3,4-dihydro-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxylic acid amide
3-Methyl-4-oxo-3,4-dihydroimidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide
3-Methyl-4-oxo-3,4-dihydroimidazo-[5,1-d][1,2,3,5]tetrazine-8-carboxamide
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetraazine-8-carboxamide
3-Methyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
8-Carbamoyl-3-methylimidazo(5,1-d)-1,2,3,5-tetrazin-4(3H)-one
85622-93-1; D06067; Temodal (TN); Temozolomide (JAN/USAN/INN)
CCRG-81045; M&B-39831; M-39831; SCH-52365
CPD000466338; SAM001246636; TEMOZOLOMIDE
Imidazo(5,1-d)(1,2,3,5)tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-
Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide, 3,4-dihydro-3-methyl-4-oxo-
Methazolastone, Temodar, Temodal
Methazolastone;Temozolamide;Temozolodida [Spanish];Temozolomidum [Latin]
METHYLOXODIHYDROIMIDAZOTETRAZINECARBOXAMID
Schering brand of temozolomide
Schering-Plough brand of temozolomide
temozolomida; temozolomide; temozolomidum
{Imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxamide,} 3, 4-dihydro-3-methyl-4-oxo-
| 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) | -1.90 | -0.18 | -10.41 | 2 | 8 | 0 | 108 | 194.154 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 212°(dec.) | Oakwood Chemical |
| ALOGPS_SOLUBILITY | 5.09e+00 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | 95+% | Matrix Scientific |
| mechanism | Alkylating agent | ZereneX Building Blocks |
| Indications | antineoplastic | KeyOrganics Bioactives |
| biological_use | Antineoplastic agent | IBScreen Bioactives ZereneX Building Blocks |
| Target | DNA/RNA Synthesis | Selleck Chemicals |
| Warnings | IRRITANT | Matrix Scientific |
| Indications | melanoma, brain tumor | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sequoia Research Products Ltd.; NCC_SUPPLIER_STRUCTURE_ID : SRP011925t | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sequoia Research Products Ltd.; SUPPLIER_STRUCTURE_ID: SRP011925t | NIH Clinical Collection via PubChem |
| biological_use | Used for the treatment of glioblastoma multiforme | IBScreen Bioactives |
| Purity | USP24 | APIChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80552-1-O | TLX-5 (cluster #1 Of 1), Other | Other | 5000 | 0.53 | Functional ≤ 10μM |
| Z80870-2-O | GM892A Cell Line (cluster #2 Of 2), Other | Other | 7600 | 0.51 | Functional ≤ 10μM |
| Z80928-2-O | HCT-116 (Colon Carcinoma Cells) (cluster #2 Of 9), Other | Other | 4340 | 0.54 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80870 | Z80870 | GM892A Cell Line | 7600 | 0.51 | Functional ≤ 10μM |
| Z80928 | Z80928 | HCT-116 (Colon Carcinoma Cells) | 4340 | 0.54 | Functional ≤ 10μM |
| Z80552 | Z80552 | TLX-5 | 5000 | 0.53 | Functional ≤ 10μM |
