N1,N2-BIS-[4-(1-PIPERIDINYL)-2-BUTYNYL]PHTHALAMIDE

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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 QYYOYSLDSMLYCF-UHFFFAOYSA-N
Smiles O=C(NCC#CCN1CCCCC1)c2ccccc2C(=O)NCC#CCN3CCCCC3
InChI
InChI=1S/C26H34N4O2/c31-25(27-15-5-11-21-29-17-7-1-8-18-29)23-13-3-4-14-24(23)26(32)28-16-6-12-22-30-19-9-2-10-20-30/h3-4,13-14H,1-2,7-10,15-22H2,(H,27,31)(H,28,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H34N4O2
Molecular Weight 434.57
AlogP 3.54
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 64.68
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 32.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 2511.89 - -

Cross References

Resources Reference
ChEMBL CHEMBL2299024
PubChem 71577318
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