PENTANEDIOIC 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 NXMXVZDGJTYBCO-UHFFFAOYSA-N
Smiles NC(=N)c1ccc(NC(=O)CCCC(=O)Nc2ccc(cc2)C(=N)N)cc1
InChI
InChI=1S/C19H22N6O2/c20-18(21)12-4-8-14(9-5-12)24-16(26)2-1-3-17(27)25-15-10-6-13(7-11-15)19(22)23/h4-11H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N6O2
Molecular Weight 366.42
AlogP 0.52
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 157.94
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Pneumocystis carinii
- 3 - - -

Cross References

Resources Reference
ChEMBL CHEMBL185063
PubChem 3010934
SureChEMBL SCHEMBL13094271
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