(E)-3-AMINO-8-(3-(4-CARBAMIMIDOYLPHENYL)TRIAZ-2-ENYL)-5-ETHYL-6-PHENYLPHENANTHRIDINIUM

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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 YGSCJFFWBAJOOK-UHFFFAOYSA-O
Smiles CC[n+]1c(c2ccccc2)c3cc(NN=Nc4ccc(cc4)C(=N)N)ccc3c5ccc(N)cc15
InChI
InChI=1S/C28H25N7/c1-2-35-26-16-20(29)10-14-24(26)23-15-13-22(17-25(23)27(35)18-6-4-3-5-7-18)33-34-32-21-11-8-19(9-12-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N7
Molecular Weight 460.55
AlogP 5.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 116.52
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 35.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
- 18197008.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 18197008.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2260104
PubChem 199438
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