(R)-11-AMINO-3,3-DIMETHYL-12-(4-NITROPHENYL)-2,3,4,7,8,9,10,12-OCTAHYDRO-1H-CHROMENO[2,3-B]QUINOLIN-1-ONE

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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 QHUDWVLMDWSXMB-IBGZPJMESA-N
Smiles CC1(C)CC(=O)C2=C(C1)Oc3nc4CCCCc4c(N)c3[C@H]2c5ccc(cc5)[N+](=O)[O-]
InChI
InChI=1S/C24H25N3O4/c1-24(2)11-17(28)20-18(12-24)31-23-21(22(25)15-5-3-4-6-16(15)26-23)19(20)13-7-9-14(10-8-13)27(29)30/h7-10,19H,3-6,11-12H2,1-2H3,(H2,25,26)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25N3O4
Molecular Weight 419.47
AlogP 4.32
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 111.03
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 31.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 93325.43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 93325.43 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2234520
PubChem 76315116
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