(Z)-3-((3,5-DIMETHYL-4-(MORPHOLINE-4-CARBONYL)-1HPYRROL-2-YL)METHYLENE)-1-(3-(DIMETHYLAMINO)PROPYL)-5-FLUOROINDOLIN-2-ONE HYDROCHLORIDE

/static/temp/default.svg Search structure
Molecule Category Salt-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 IMRNLFGAHWMKIT-CRDKNBMZSA-N
Smiles Cl.CN(C)CCCN1C(=O)\C(=C/c2[nH]c(C)c(C(=O)N3CCOCC3)c2C)\c4cc(F)ccc14
InChI
InChI=1S/C25H31FN4O3.ClH/c1-16-21(27-17(2)23(16)25(32)29-10-12-33-13-11-29)15-20-19-14-18(26)6-7-22(19)30(24(20)31)9-5-8-28(3)4;/h6-7,14-15,27H,5,8-13H2,1-4H3;1H/b20-15-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H32ClFN4O3
Molecular Weight 491.0
AlogP 2.46
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 68.88
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 9110-61480 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2283006
PubChem 66558324
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