4-(3-(4-(5-(4-METHOXYPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-3-YL)PHENYL)-4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL-4-METHYLBENZENESULFONATE

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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 CKADSVXNALEPLC-UHFFFAOYSA-N
Smiles COc1ccc(cc1)C2CC(=NN2)c3ccc(cc3)N4C(=O)c5ccccc5N=C4c6ccc(OS(=O)(=O)c7ccc(C)cc7)cc6
InChI
InChI=1S/C37H30N4O5S/c1-24-7-21-31(22-8-24)47(43,44)46-30-19-13-27(14-20-30)36-38-33-6-4-3-5-32(33)37(42)41(36)28-15-9-25(10-16-28)34-23-35(40-39-34)26-11-17-29(45-2)18-12-26/h3-22,35,40H,23H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H30N4O5S
Molecular Weight 642.72
AlogP 6.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 118.04
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2282794
PubChem 76319964
CONTENTS