ACTINONIN

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Synonyms
Molecule Category Free-form
UNII P18SPA8N0K
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XJLATMLVMSFZBN-VYDXJSESSA-N
Smiles CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO
InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H35N3O5
Molecular Weight 385.5
AlogP 1.43
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 118.97
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M1 family
- - - 300000-390000 46.2-49.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 300000-390000 46.2-49.3

Cross References

Resources Reference
ChEMBL CHEMBL308333
FDA SRS P18SPA8N0K
PDB BB2
PubChem 443600
SureChEMBL SCHEMBL279450
ZINC ZINC03979014
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