4-(4-(4-AMINOPHENYL)-6-(4-(DIMETHYLAMINO)PHENYL)-1,6-DIHYDROPYRIMIDIN-2-YLTHIO)BUTANE NITRILE


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	DOEZFTIYDNXPQF-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(cc1)C2NC(=NC(=C2)c3ccc(N)cc3)SCCCC#N
InChI	InChI=1S/C22H25N5S/c1-27(2)19-11-7-17(8-12-19)21-15-20(16-5-9-18(24)10-6-16)25-22(26-21)28-14-4-3-13-23/h5-12,15,21H,3-4,14,24H2,1-2H3,(H,25,26)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H25N5S
Molecular Weight	391.53
AlogP	3.67
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	102.74
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity
Antimicrobial activity against Escherichia coli MTCC 443 after 24 hr by serial broth dilution method	Escherichia coli	500.0 ug.mL-1
Antimicrobial activity against Staphylococcus aureus MTCC 96 after 24 hr by serial broth dilution method	Staphylococcus aureus	250.0 ug.mL-1
Antimicrobial activity against Pseudomonas aeruginosa MTCC 1688 after 24 hr by serial broth dilution method	Pseudomonas aeruginosa	250.0 ug.mL-1
Antimicrobial activity against Streptococcus pyogenes MTCC 442 after 24 hr by serial broth dilution method	Streptococcus pyogenes	1000.0 ug.mL-1
Antimicrobial activity against Candida albicans MTCC 227 after 72 hr by serial broth dilution method	Candida albicans	1000.0 ug.mL-1
Antimicrobial activity against Aspergillus clavatus MTCC 1323 after 72 hr by serial broth dilution method	Aspergillus clavatus	1000.0 ug.mL-1
Antimicrobial activity against Aspergillus niger MTCC 282 after 72 hr by serial broth dilution method	Aspergillus niger	500.0 ug.mL-1

Cross References

Resources	Reference
ChEMBL	CHEMBL2237399
PubChem	76329854

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).