5-PHENYL-12-(PYRROLIDIN-1-YL)-3-[2-(MORPHOLIN-4-YL)ETHYL]-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPYRIMIDO[4',5':4,5]PYRIMIDO[1,6-A]AZEPINE-1,6-DIONE

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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 AYTFNXFCJGMKAS-UHFFFAOYSA-N
Smiles O=C1NC(=NC2=C1C3C(CCCCN3C(=O)N2c4ccccc4)N5CCCC5)CCN6CCOCC6
InChI
InChI=1S/C27H36N6O3/c34-26-23-24-21(31-12-6-7-13-31)10-4-5-14-32(24)27(35)33(20-8-2-1-3-9-20)25(23)28-22(29-26)11-15-30-16-18-36-19-17-30/h1-3,8-9,21,24H,4-7,10-19H2,(H,28,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N6O3
Molecular Weight 492.61
AlogP 2.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 80.72
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 38.8-59.93

Cross References

Resources Reference
ChEMBL CHEMBL2236553
PubChem 76326182
CONTENTS