N-[9,10-DIOXO-6-(3-PYRROLIDIN-1-YL-PROPIONYLAMINO)-9,10-DIHYDRO-ANTHRACEN-2-YL]-3-PYRROLIDIN-1-YL-PROPIONAMIDE

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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 AVCYWBDVOQIQGH-UHFFFAOYSA-N
Smiles O=C(CCN1CCCC1)Nc2ccc3C(=O)c4cc(NC(=O)CCN5CCCC5)ccc4C(=O)c3c2
InChI
InChI=1S/C28H32N4O4/c33-25(9-15-31-11-1-2-12-31)29-19-5-7-21-23(17-19)27(35)22-8-6-20(18-24(22)28(21)36)30-26(34)10-16-32-13-3-4-14-32/h5-8,17-18H,1-4,9-16H2,(H,29,33)(H,30,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H32N4O4
Molecular Weight 488.58
AlogP 2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 98.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 36.0

Cross References

Resources Reference
ChEMBL CHEMBL343445
PubChem 10838712
SureChEMBL SCHEMBL8704683
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