S-33084

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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 QQJHRQZZCNYDMX-VPUSJEBWSA-N
Smiles O=C(NCCCCN1C[C@@H]2COc3ccc(cc3[C@H]2C1)C#N)c4ccc(cc4)c5ccccc5
InChI
InChI=1S/C29H29N3O2/c30-17-21-8-13-28-26(16-21)27-19-32(18-25(27)20-34-28)15-5-4-14-31-29(33)24-11-9-23(10-12-24)22-6-2-1-3-7-22/h1-3,6-13,16,25,27H,4-5,14-15,18-20H2,(H,31,33)/t25-,27+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H29N3O2
Molecular Weight 451.56
AlogP 4.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 65.36
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 34.0

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 Dopamine receptor
- - - 2.42-205 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - 2.42-205 -

Cross References

Resources Reference
ChEMBL CHEMBL65280
PubChem 9868452
SureChEMBL SCHEMBL7395470
CONTENTS