Cladribine
An antineoplastic and immunosuppressive drug that inhibits DNA synthesis and repair, particularly in lymphocytes. It is used for the treatment of hairy cell leukemia and, in an oral formulation, certain forms of relapsing multiple sclerosis.
CAS Number: 4291-63-8
Molecular Mass: 285.69 g/mol
Formula: C10H12ClN5O3
Smiles: ClC=1N=C(N)C=2N=CN(C2N1)C3OC(CO)C(O)C3
Synonymes:
Cladribine, Adenosine, 2-chloro-2′-deoxy-, 2-Chloro-2′-deoxyadenosine, 2-Chloro-2′-deoxy-β-adenosine, 2-Chloro-6-amino-9-(2-deoxy-β-D-erythro-pentofuranosyl)purine, 2-Chlorodeoxyadenosine, NSC 105014-F, Cladribine, RWJ 26251, Leustatin, 2-CdA, Cladarabine, NSC 105014, CldAdo, Jk 6251, Biodribin, Leustat, (2R,3S,5R)-5-(6-Amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol, Vero-Cladribine, Mavenclad, Litak, MeSH ID: D017338
Bioactivity: Purine nucleoside analogue; antimetabolite
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| Acetonitrile | 298.0 | - | 0.53? | - |
| Cyclohexane | 298.0 | - | 0.0061? | - |
Thermodynamic parameters of solution
| Solvent | Temperature [K] | Crystal form | ΔHsol [kJ/mol] | ΔSsol [J/mol/K] | ΔGsol [kJ/mol] | Reference |
|---|---|---|---|---|---|---|
| Acetonitrile | 298.0 | - | - | - | 15.6 | - |
| Cyclohexane | 298.0 | - | - | - | 26.6 | - |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 866.0933 |
| PMI2 | 2053.4261 |
| PMI3 | 2728.9150 |
| NPR1 | 0.3174 |
| NPR2 | 0.7525 |
| RadiusOfGyration | 3.1441 |
| InertialShapeFactor | 0.0009 |
| Eccentricity | 0.9483 |
| Asphericity | 0.3345 |
| SpherocityIndex | 0.1847 |
| PBF | 0.5847 |