cladribine   Click here for help

GtoPdb Ligand ID: 4799

Synonyms: Leustatin® | Litak® | Mavenclad®
Approved drug PDB Ligand
cladribine is an approved drug (FDA (1993), EMA (2004))
Compound class: Synthetic organic
Comment: Cladribine is a purine (adenosine) analogue and an antineoplastic and immunosuppressant agent
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 119.31
Molecular weight 285.06
XLogP -0.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(CC1O)n1cnc2c1nc(Cl)nc2N
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(Cl)nc2N
InChI InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChI Key PTOAARAWEBMLNO-KVQBGUIXSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (1993), EMA (2004))
IUPAC Name Click here for help
(2R,3S,5R)-5-(6-amino-2-chloro-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
International Nonproprietary Names Click here for help
INN number INN
6997 cladribine
Synonyms Click here for help
Leustatin® | Litak® | Mavenclad®
Database Links Click here for help
CAS Registry No. 4291-63-8
ChEMBL Ligand CHEMBL1619
DrugBank Ligand DB00242
DrugCentral Ligand 667
GtoPdb PubChem SID 178101501
PubChem CID 20279
RCSB PDB Ligand CL9
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Wikipedia Cladribine

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Tocris
Cladribine
Cat. No. 5292