4-(5-(3-(4-(BENZO[D]OXAZOL-2-YL)PIPERAZIN-1-YL)PROPYLTHIO)-1,3,4-OXADIAZOL-2-YL)PHENOL


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	SPXPFLMPZFLAQT-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)c2oc(SCCCN3CCN(CC3)c4oc5ccccc5n4)nn2
InChI	InChI=1S/C22H23N5O3S/c28-17-8-6-16(7-9-17)20-24-25-22(30-20)31-15-3-10-26-11-13-27(14-12-26)21-23-18-4-1-2-5-19(18)29-21/h1-2,4-9,28H,3,10-15H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C22H23N5O3S
Molecular Weight	437.51
AlogP	3.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	116.96
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	31.0

Assay Description	Organism	Bioactivity
Anticancer activity against Homo sapiens (human) A549 cells assessed as inhibition of cell viability after 72 hr by MTT assay	Homo sapiens	180600.0 nM
Anticancer activity against Homo sapiens (human) HepG2 cells assessed as inhibition of cell viability after 72 hr by MTT assay	Homo sapiens	502000.0 nM
Anticancer activity against Homo sapiens (human) HeLa cells assessed as inhibition of cell viability after 72 hr by MTT assay	Homo sapiens	99500.0 nM
Anticancer activity against Homo sapiens (human) A431 cells assessed as inhibition of cell viability after 72 hr by MTT assay	Homo sapiens	116500.0 nM
Anticancer activity against Homo sapiens (human) MCF7 cells assessed as inhibition of cell viability after 72 hr by MTT assay	Homo sapiens	260400.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2296184

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).