TMC-647055


Synonyms	TMC647055 Tmc-647055
Status
Molecule Category	Free-form
UNII	11BD024G7J
EPA CompTox	DTXSID90152860


InChI Key	UOBYJVFBFSLCTQ-UHFFFAOYSA-N
Smiles	COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
InChI	InChI=1S/C32H38N4O6S/c1-34-13-15-42-16-14-35(2)43(39,40)33-31(37)22-9-11-27-28(19-22)36-20-24(32(34)38)17-23-18-25(41-3)10-12-26(23)30(36)29(27)21-7-5-4-6-8-21/h9-12,17-19,21H,4-8,13-16,20H2,1-3H3,(H,33,37)

Property Name	Value
Molecular Formula	C32H38N4O6S
Molecular Weight	606.75
AlogP	4.16
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	110.18
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	43.0

Mechanism of Action	Action	Reference
Hepatitis C virus NS5B RNA-dependent RNA polymerase inhibitor	INHIBITOR	PubMed

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Hepatitis C virus	82	-	-	-	-
Hepatitis C virus (isolate Con1)	51	34	4.1-4.1	-	-
Hepatitis C virus subtype 1a	48-166	-	7.3	-	-
Hepatitis C virus subtype 1b	27-82	-	3.9	-	-
Hepatitis C virus subtype 2b	-	-	880	-	-
Hepatitis C virus subtype 3a	88	-	6.1	-	-
Hepatitis C virus subtype 4a	97	-	2	-	-
Hepatitis C virus subtype 5a	-	-	21	-	-
Hepatitis C virus subtype 6a	113	-	30	-	-

Header

Compound Name

Maximum Phase

Compound Structure

Smile

Inchi

InchiKey

Compound Properties

Molecular Formula

Molecular Weight

ALogP

PSA

Resources	Reference
ChEMBL	CHEMBL2043025
DrugBank	DB11822
FDA SRS	11BD024G7J
PubChem	44556044
SureChEMBL	SCHEMBL1239667
ZINC	ZINC000084726167

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TMC-647055

Structure

Physicochemical Descriptors

Pharmacology

Related Entries

Cross References