4-DAMP

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Molecule Category Free-form
UNII CP6GVV66RG
EPA CompTox DTXSID40941281
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 WWJHRSCUAQPFQO-UHFFFAOYSA-M
Smiles [I-].C[N+]1(C)CCC(CC1)OC(=O)C(c2ccccc2)c3ccccc3
InChI
InChI=1S/C21H26NO2.HI/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-12,19-20H,13-16H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26NO2.I
Molecular Weight 451.34
AlogP 1.97
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- - - 15-18 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Drosophila melanogaster
- - - 15-18 -
Musca domestica
- - - - 49-92

Cross References

Resources Reference
CAS NUMBER 1952-15-4
ChEMBL CHEMBL76897
FDA SRS CP6GVV66RG
PubChem 3014059
SureChEMBL SCHEMBL3987354
CONTENTS