PC-786

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Search structure


Synonyms	PC786 Pc-786 Pc786
Status
Molecule Category	UNKNOWN
UNII	MC0MD9J0F4


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

Structure


InChI Key	VTCJNYICQADBJD-UHFFFAOYSA-N
Smiles	Cc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Nc5c(C)cccc5F)sc4-c4ccccc43)cc2)c1
InChI	InChI=1S/C41H38FN5O4S/c1-25-20-31(37(43-22-25)46-23-41(24-46)15-18-51-19-16-41)38(48)44-29-12-10-27(11-13-29)40(50)47-17-14-28-21-34(52-36(28)30-7-3-4-9-33(30)47)39(49)45-35-26(2)6-5-8-32(35)42/h3-13,20-22H,14-19,23-24H2,1-2H3,(H,44,48)(H,45,49)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C41H38FN5O4S
Molecular Weight	715.85
AlogP	7.89
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	103.87
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	52.0

Bioactivity

Mechanism of Action	Action	Reference
RNA-directed RNA polymerase L inhibitor	INHIBITOR	PubMed PubMed

Assay Description	Organism	Bioactivity	Reference
Antiviral activity against RSV A2 infected in human HEp2 cells assessed as protection against virus-induced cytopathic effect after 5 days by resazurin assay	Respiratory syncytial virus	0.32 nM
Antiviral activity against RSV B Washington infected in human HEp2 cells assessed as protection against virus-induced cytopathic effect after 6 days by resazurin assay	Respiratory syncytial virus	7.2 nM
Antiviral activity against RSV A2 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Human respiratory syncytial virus	0.5 nM
Antiviral activity against RSV B-WST infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 6 days by resazurin dye based PCR analysis	Human respiratory syncytial virus B	27.3 nM
Antiviral activity against RSV type A 1211 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type A	0.46 nM
Antiviral activity against RSV type A Memphis 37 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type A	0.46 nM
Antiviral activity against RSV type A 689 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type A	0.46 nM
Antiviral activity against RSV type A 492 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type A	0.46 nM
Antiviral activity against RSV type A VAN1160 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type A	0.46 nM
Antiviral activity against RSV type B 1276 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type B	20.2 nM
Antiviral activity against RSV type B 1262 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type B	20.2 nM
Antiviral activity against RSV type B 1000 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type B	20.2 nM
Antiviral activity against RSV type B HAN1135 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type B	20.2 nM
Antiviral activity against RSV type B PEP121 infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by resazurin dye based PCR analysis	Respiratory syncytial virus type B	20.2 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL4291143
FDA SRS	MC0MD9J0F4
PubChem	121276461
SureChEMBL	SCHEMBL17678723

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).