Details of the Drug

General Information of Drug (ID: DMYEALO)

Drug Name

TMC-647055

Synonyms

TMC647055; 1204416-97-6; TMC-647055; UNII-11BD024G7J; TMC 647055; 11BD024G7J; 113-cyclohexyl-13-methoxy-5,11-dimethyl-17H-8-oxa-4-thia-3,5,11-triaza-1(10,6)-benzo[3,4]azepino[1,2-a]indolacyclododecaphane-2,12-dione 4,4-dioxide; TMC647055 Choline; SCHEMBL1239667; CHEMBL2043025; DTXSID90152860; BDBM243456; EX-A1252; AOB87185; BCP06459; ZINC84726167; AKOS030627003; SB16907; DB11822; NCGC00482982-02; DA-47229; BC600546; 2,19-Methano-3,7:4,1-dimetheno-1H,11H-14,10,2,9,11,17-benzoxathiatetraazacyclodocosine-8,18(9H,15H)-dione, 27-cycl

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis C virus infection	1E51.1	Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

606.7

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C32H38N4O6S
IUPAC Name: 28-cyclohexyl-22-methoxy-10,16-dimethyl-9,9-dioxo-13-oxa-9lambda6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
Canonical SMILES: CN1CCOCCN(S(=O)(=O)NC(=O)C2=CC3=C(C=C2)C(=C4N3CC(=CC5=C4C=CC(=C5)OC)C1=O)C6CCCCC6)C
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)
InChIKey: UOBYJVFBFSLCTQ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44556044
CAS Number: 1204416-97-6
DrugBank ID: DB11822
TTD ID: D0Y8BW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus RNA-directed RNA polymerase (HCV NS5B)	TTMVBWH	POLG_HCV1	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01202825) TMC647055HPC1001 - First-in-human Trial to Examine Safety, Tolerability and Pharmacokinetics (How the Drug is Absorbed Into the Bloodstream) of Increasing Single OralDoses and of Increasing Repeated Oral Doses of TMC647055 in Healthy Volunteers and in Hepatitis C Virus Infected Patients. U.S. National Institutes of Health.
2	WO patent application no. 2014,1522,75, Deuterium modified derivatives of the ns5b polymerase inhibitor tmc647055.