4-(2-PHENYL-1H-INDOL-3-YL)-6-PHENYL-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE

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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 OFDMDHWQEZSQPM-UHFFFAOYSA-N
Smiles Nc1n[nH]c2nc(cc(c3c([nH]c4ccccc34)c5ccccc5)c12)c6ccccc6
InChI
InChI=1S/C26H19N5/c27-25-23-19(15-21(29-26(23)31-30-25)16-9-3-1-4-10-16)22-18-13-7-8-14-20(18)28-24(22)17-11-5-2-6-12-17/h1-15,28H,(H3,27,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H19N5
Molecular Weight 401.46
AlogP 5.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 83.38
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2282367
PubChem 76334412
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