N1,N2-BIS-[4-(2-METHYL-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 QZZIXPIFHAAJHA-UHFFFAOYSA-N
Smiles CC1CCCCN1CC#CCNC(=O)c2ccccc2C(=O)NCC#CCN3CCCCC3C
InChI
InChI=1S/C28H38N4O2/c1-23-13-5-9-19-31(23)21-11-7-17-29-27(33)25-15-3-4-16-26(25)28(34)30-18-8-12-22-32-20-10-6-14-24(32)2/h3-4,15-16,23-24H,5-6,9-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H38N4O2
Molecular Weight 462.63
AlogP 4.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 64.68
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- - 1995.26 - -

Cross References

Resources Reference
ChEMBL CHEMBL2299025
PubChem 71577317
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