N-(3-AMINO-3-(CYANOIMINO)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 RVSUIHKVQAZZGT-UHFFFAOYSA-N
Smiles Cn1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cc1C(=O)NCC\C(=N\C#N)\N
InChI
InChI=1S/C28H34N10O5/c1-35-9-17(6-22(35)26(39)31-5-4-25(30)32-16-29)33-27(40)23-7-18(10-36(23)2)34-28(41)24-8-19(11-37(24)3)38(12-20-14-42-20)13-21-15-43-21/h6-11,20-21H,4-5,12-15H2,1-3H3,(H2,30,32)(H,31,39)(H,33,40)(H,34,41)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H34N10O5
Molecular Weight 590.63
AlogP 0.27
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 192.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 43.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1000 - - -
Mus musculus
- 6300 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261924
PubChem 11786653
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