N-(3-AMINO-3-(HYDROXYIMINO)PROPYL)-4-(4-(4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDO)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE

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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 LZQBBXCGOIBGFR-UHFFFAOYSA-N
Smiles Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cc1C(=O)NCC\C(=N\O)\N
InChI
InChI=1S/C27H35N9O6/c1-33-9-16(6-21(33)25(37)29-5-4-24(28)32-40)30-26(38)22-7-17(10-34(22)2)31-27(39)23-8-18(11-35(23)3)36(12-19-14-41-19)13-20-15-42-20/h6-11,19-20,40H,4-5,12-15H2,1-3H3,(H2,28,32)(H,29,37)(H,30,38)(H,31,39)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H35N9O6
Molecular Weight 581.62
AlogP 0.14
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 13.0
Polar Surface Area 188.99
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 12000 - - -
Mus musculus
- 18000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261925
PubChem 76308493
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