4-AMINO-N-(5-(5-(3-AMINO-3-OXOPROPYLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YLCARBAMOYL)-1-METHYL-1H-PYRROL-3-YL)-1-METHYL-1H-PYRROLE-2-CARBOXAMIDE 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 UMIZZSJIUMQGDR-UHFFFAOYSA-N
Smiles Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)N)n(C)c3)n(C)c2
InChI
InChI=1S/C21H26N8O4.ClH/c1-27-9-12(22)6-15(27)20(32)25-14-8-17(29(3)11-14)21(33)26-13-7-16(28(2)10-13)19(31)24-5-4-18(23)30;/h6-11H,4-5,22H2,1-3H3,(H2,23,30)(H,24,31)(H,25,32)(H,26,33);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H27ClN8O4
Molecular Weight 490.94
AlogP -0.26
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 8.0
Polar Surface Area 171.2
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 45000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2261930
PubChem 69692293
SureChEMBL SCHEMBL6175427
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