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
References
1. Agarwal RP, Spector T, Parks Jr RE. (1977)
Tight-binding inhibitors--IV. Inhibition of adenosine deaminases by various inhibitors.
Biochem Pharmacol, 26 (5): 359-67. [PMID:849330]