N-(4-CYANO-1-OXO-2-PHENYL-5-(PYRROLIDIN-1-YL)-1,2,4A,5,6,7,8,9-OCTAHYDROPYRIMIDO[1,6-A]AZEPIN-3-YL)-2-(2-(2,6-DICHLOROPHENYLAMINO)PHENYL)ACETAMIDE

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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 CVKSFUZQIVSUIF-UHFFFAOYSA-N
Smiles Clc1cccc(Cl)c1Nc2ccccc2CC(=O)NC3=C(C#N)C4C(CCCCN4C(=O)N3c5ccccc5)N6CCCC6
InChI
InChI=1S/C34H34Cl2N6O2/c35-26-14-10-15-27(36)31(26)38-28-16-5-4-11-23(28)21-30(43)39-33-25(22-37)32-29(40-18-8-9-19-40)17-6-7-20-41(32)34(44)42(33)24-12-2-1-3-13-24/h1-5,10-16,29,32,38H,6-9,17-21H2,(H,39,43)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34Cl2N6O2
Molecular Weight 629.58
AlogP 6.91
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 91.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 44.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 31.9-76.71

Cross References

Resources Reference
ChEMBL CHEMBL1172636
PubChem 46837337
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