4-(4-(2-(5-METHOXY-1H-INDOL-3-YL)ETHYLAMINO)-6-(1-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-4-YLOXY)-1,3,5-TRIAZIN-2-YLAMINO)BENZONITRILE

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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 ROACVFQLPHPLCE-UHFFFAOYSA-N
Smiles COc1ccc2[nH]cc(CCNc3nc(Nc4ccc(cc4)C#N)nc(OC5=CC(=O)N(C)c6ccccc56)n3)c2c1
InChI
InChI=1S/C31H26N8O3/c1-39-26-6-4-3-5-23(26)27(16-28(39)40)42-31-37-29(36-30(38-31)35-21-9-7-19(17-32)8-10-21)33-14-13-20-18-34-25-12-11-22(41-2)15-24(20)25/h3-12,15-16,18,34H,13-14H2,1-2H3,(H2,33,35,36,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H26N8O3
Molecular Weight 558.59
AlogP 5.82
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 141.07
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2238381
PubChem 71598324
CONTENTS