| Synonyms: | |
| Status: | Approved (1969) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent Prodrug |
| ATC: | L01XB01 |
| UNII: | 35S93Y190K |
Structure
| InChI Key | CPTBDICYNRMXFX-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C12H19N3O |
| Molecular Weight | 221.3 |
| AlogP | 1.05 |
| Hydrogen Bond Acceptor | 3.0 |
| Hydrogen Bond Donor | 3.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 53.16 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 1.0 |
| Heavy Atoms | 16.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 0.08 | - | EXP |
| Henry's Law Constant | 8.92E-15 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 1.54E-10 | cm3/molecule-sec | EST |
| Water Solubility | 1420 | mg/L | EST |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Hodgkin Disease | 3 | D006689 | ClinicalTrials |
| Lymphoma | 3 | D008223 | ClinicalTrials |
| Central Nervous System Neoplasms | 3 | D016543 | ClinicalTrials |
| Hodgkin Disease | 3 | D006689 | ClinicalTrials |
| Glioblastoma | 2 | D005909 | ClinicalTrials |
Related Entries
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 671-16-9 |
| ChEBI | 71417 |
| ChEMBL | CHEMBL1321 |
| DrugBank | DB01168 |
| DrugCentral | 2272 |
| EPA CompTox | DTXSID4021189 |
| FDA SRS | 35S93Y190K |
| Human Metabolome Database | HMDB0015299 |
| Guide to Pharmacology | 7278 |
| KEGG | C07402 |
| PharmGKB | PA451112 |
| PubChem | 4915 |
| SureChEMBL | SCHEMBL4656 |
| ZINC | ZINC000019166988 |
CONTENTS