4-(5-METHYL-2-PHENYL-1H-INDOL-3-YL)-6-(4-CHLOROPHENYL)-1H-PYRAZOLO[3,4-B]PYRIDIN-3-AMINE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	TVISVUPIKFYGRN-UHFFFAOYSA-N
Smiles	Cc1ccc2[nH]c(c3ccccc3)c(c4cc(nc5[nH]nc(N)c45)c6ccc(Cl)cc6)c2c1
InChI	InChI=1S/C27H20ClN5/c1-15-7-12-21-19(13-15)23(25(30-21)17-5-3-2-4-6-17)20-14-22(16-8-10-18(28)11-9-16)31-27-24(20)26(29)32-33-27/h2-14,30H,1H3,(H3,29,31,32,33)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C27H20ClN5
Molecular Weight	449.93
AlogP	7.03
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	33.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Aspergillus flavus MTCC 1973 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method	Aspergillus flavus	11.0 mm
Antimicrobial activity against Aspergillus terreus MTCC 1782 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method	Aspergillus terreus	2.0 mm
Antimicrobial activity against Aspergillus niger MTCC 281 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method	Aspergillus niger	10.0 mm
Antimicrobial activity against Aspergillus oryzae MTCC 3567 assessed as diameter of growth inhibition zone at 500 ug/ml after 72 hr by cup-plate method	Aspergillus oryzae	8.0 mm
Antimicrobial activity against Pseudomonas aeruginosa MTCC 1688 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method	Pseudomonas aeruginosa	8.0 mm
Antimicrobial activity against Klebsiella pneumoniae NCTC 13368 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method	Klebsiella pneumoniae	10.0 mm
Antimicrobial activity against Staphylococcus aureus ATCC 29513 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method	Staphylococcus aureus	10.0 mm
Antimicrobial activity against Escherichia coli MTCC 723 assessed as diameter of growth inhibition zone at 500 ug/ml after 24 hr by cup-plate method	Escherichia coli	7.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2282360
PubChem	76334410

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).