3-{[2-(2,6-DICHLOROPHENYLAMINO)PHENYL]ACETYL]SULFANYLMETHYL}-5-PHENYL-12-(PYRROLIDIN-1-YL)-1,2,5,6,8,9,10,11,12,12A-DECAHYDROPRIMIDO[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 UFNLUDOAYKNDQW-UHFFFAOYSA-N
Smiles Clc1cccc(Cl)c1Nc2ccccc2CC(=O)SCC3=NC4=C(C5C(CCCCN5C(=O)N4c6ccccc6)N7CCCC7)C(=O)N3
InChI
InChI=1S/C36H36Cl2N6O3S/c37-25-14-10-15-26(38)32(25)39-27-16-5-4-11-23(27)21-30(45)48-22-29-40-34-31(35(46)41-29)33-28(42-18-8-9-19-42)17-6-7-20-43(33)36(47)44(34)24-12-2-1-3-13-24/h1-5,10-16,28,33,39H,6-9,17-22H2,(H,40,41,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H36Cl2N6O3S
Molecular Weight 703.68
AlogP 7.17
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 122.65
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 48.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 33.09-61.3

Cross References

Resources Reference
ChEMBL CHEMBL2236550
PubChem 56935774
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