pentostatin   Click here for help

GtoPdb Ligand ID: 4805

Synonyms: 2'-deoxycoformycin | deoxycoformycin | Nipent®
Approved drug PDB Ligand
pentostatin is an approved drug (FDA (1991))
Compound class: Synthetic organic
Comment: Pentostatin is a purine (adenosine) analogue, antimetabolite chemotherapeutic anticancer drug.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 112.13
Molecular weight 268.12
XLogP -0.73
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(CC1O)n1cnc2c1NC=NCC2O
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1NC=NC[C@H]2O
InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1
InChI Key FPVKHBSQESCIEP-JQCXWYLXSA-N
Transporters Moving this Compound Across a Lipid Membrane
Transporter EC number Reaction Reference
Equilibrative nucleoside transporter 1
Selectivity at enzymes
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
Adenosine deaminase Primary target of this compound Hs Inhibitor Inhibition 10.8 pIC50 - 1
pIC50 10.8 [1]