4-(BIS(OXIRAN-2-YLMETHYL)AMINO)-1-METHYL-N-(1-METHYL-5-(1-METHYL-5-(3-(METHYLAMINO)-3-OXOPROPYLCARBAMOYL)-1H-PYRROL-3-YLCARBAMOYL)-1H-PYRROL-3-YL)-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 BIFAMVWTDMRLEV-UHFFFAOYSA-N
Smiles CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(cn3C)N(CC4CO4)CC5CO5)cn2C)cn1C
InChI
InChI=1S/C28H36N8O6/c1-29-25(37)5-6-30-26(38)22-7-17(10-33(22)2)31-27(39)23-8-18(11-34(23)3)32-28(40)24-9-19(12-35(24)4)36(13-20-15-41-20)14-21-16-42-21/h7-12,20-21H,5-6,13-16H2,1-4H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H36N8O6
Molecular Weight 580.64
AlogP 0.28
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 159.48
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 42.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 25000 - - -
Mus musculus
- 38000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261927
PubChem 76319399
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