ARL 67156   Click here for help

GtoPdb Ligand ID: 9030

Synonyms: 6-N,N-diethyl-beta,gamma-dibromomethylene-D-ATP | ARL-67156 | FPL 67156 | FPL-67156
PDB Ligand
Compound class: Synthetic organic
Comment: ARL 67156 is a research compound used experimantally as the trisodium salt PubChem CID 11957464). It is an inhibitor of ecto-ATPase activity. Structurally, ARL 67156 is an analogue of ATP and therefore competes with substrate at the enzyme.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 16
Hydrogen bond donors 6
Rotatable bonds 11
Topological polar surface area 276.55
Molecular weight 716.9
XLogP -1.91
No. Lipinski's rules broken 3
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Canonical SMILES CCN(c1ncnc2c1ncn2C1OC(C(C1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)CC
Isomeric SMILES CCN(c1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(OP(=O)(C(P(=O)(O)O)(Br)Br)O)O)CC
InChI InChI=1S/C15H24Br2N5O12P3/c1-3-21(4-2)12-9-13(19-6-18-12)22(7-20-9)14-11(24)10(23)8(33-14)5-32-37(30,31)34-36(28,29)15(16,17)35(25,26)27/h6-8,10-11,14,23-24H,3-5H2,1-2H3,(H,28,29)(H,30,31)(H2,25,26,27)/t8-,10-,11-,14-/m1/s1
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Molecular structure representations generated using Open Babel