HEXANEDIOIC ACID BIS-[(4-CARBAMIMIDOYL-PHENYL)-AMIDE]

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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 ZZPHAHIOVYSONT-UHFFFAOYSA-N
Smiles NC(=N)c1ccc(NC(=O)CCCCC(=O)Nc2ccc(cc2)C(=N)N)cc1
InChI
InChI=1S/C20H24N6O2/c21-19(22)13-5-9-15(10-6-13)25-17(27)3-1-2-4-18(28)26-16-11-7-14(8-12-16)20(23)24/h5-12H,1-4H2,(H3,21,22)(H3,23,24)(H,25,27)(H,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H24N6O2
Molecular Weight 380.44
AlogP 0.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 157.94
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pneumocystis carinii
- 2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL185175
PubChem 3010935
SureChEMBL SCHEMBL13094273
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