4-AMINO-N-(5-(5-(3-AMINO-3-(HYDROXYIMINO)PROPYLCARBAMOYL)-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 VWYYRTZTFFGYPQ-UHFFFAOYSA-N
Smiles Cl.Cn1cc(N)cc1C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCC\C(=N\O)\N)n(C)c3)n(C)c2
InChI
InChI=1S/C21H27N9O4.ClH/c1-28-9-12(22)6-15(28)20(32)25-14-8-17(30(3)11-14)21(33)26-13-7-16(29(2)10-13)19(31)24-5-4-18(23)27-34;/h6-11,34H,4-5,22H2,1-3H3,(H2,23,27)(H,24,31)(H,25,32)(H,26,33);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H28ClN9O4
Molecular Weight 505.96
AlogP -0.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 186.72
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2261929
PubChem 18418021
SureChEMBL SCHEMBL6176662
CONTENTS