NKH477   Click here for help

GtoPdb Ligand ID: 5232

Synonyms: 6-(3-dimethylaminopropionyl) forskolin hydrochloride | colforsin dapropate hydrochloride | NKH-477
Compound class: Synthetic organic
Comment: NKH477 is a water-soluble adenylyl cyclase activator [1]. It is a derivative of forskolin. NKH477 is used experimentally as the hydrochloride salt. Relative to forskolin, NKH477 activates cardiac adenylyl cyclase more potently than the adenylyl cyclases from other tissues (lung, brain, and kidney) [3].
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 119.36
Molecular weight 508.3
XLogP 4.07
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCC(C)C)O
Isomeric SMILES C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCC(C)C)O
InChI InChI=1S/C28H44O8/c1-10-25(7)15-19(31)28(33)26(8)18(30)13-14-24(5,6)22(26)21(35-20(32)12-11-16(2)3)23(34-17(4)29)27(28,9)36-25/h10,16,18,21-23,30,33H,1,11-15H2,2-9H3/t18-,21-,22-,23-,25-,26-,27+,28-/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel