3-((METHYL(3-(5-OXO-5H-CHROMENO[2,3-B]PYRIDIN-8-YLOXY)PROPYL)AMINO)METHYL)PHENYL HEPTYLCARBAMATE

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Molecule Category Free-form
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 YMUNYIHDWCEAKU-UHFFFAOYSA-N
Smiles CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3C(=O)c4cccnc4Oc3c2)c1
InChI
InChI=1S/C31H37N3O5/c1-3-4-5-6-7-16-33-31(36)38-25-12-8-11-23(20-25)22-34(2)18-10-19-37-24-14-15-26-28(21-24)39-30-27(29(26)35)13-9-17-32-30/h8-9,11-15,17,20-21H,3-7,10,16,18-19,22H2,1-2H3,(H,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H37N3O5
Molecular Weight 531.64
AlogP 6.58
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 89.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL128390
PubChem 10721720
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