Details of the Drug

General Information of Drug (ID: DM2J36F)

Drug Name

BILN-2061

Synonyms

Ciluprevir; BILN-2061; 300832-84-2; BILN 2061; UNII-75C8DU40T0; CHEMBL297884; 75C8DU40T0; Ciluprevir [USAN:INN]; Ciluprevir (BILN-2061); BILN 2061 ZW; BILN2061; SCHEMBL2524642; BILN-2061-ZW; C40H50N6O8S; (cyclopentoxycarbonylamino)-[[2-[2-(isopropylamino)thiazol-4-yl]-7-methoxy-4-quinolyl]oxy]-dioxo-[ ]carboxylic acid; BDBM50142916; 3548AH; ZINC150339466; AKOS024627485; CS-0339; DB05868; BILN 2061; ; ; BILN 2061ZW; HY-10242; W-5515; F2145-0237

Indication

Disease Entry	ICD 11	Status	REF
Hepatitis virus infection	1E50-1E51	Phase 2	[1]
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Therapeutic Class

Antiviral Agents

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

774.9

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C40H50N6O8S
IUPAC Name: (1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
Canonical SMILES: CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H]5C(=O)N[C@@]6(C[C@H]6/C=C\\CCCCC[C@@H](C(=O)N5C4)NC(=O)OC7CCCC7)C(=O)O
InChI: InChI=1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7-/t24-,27-,29+,33+,40-/m1/s1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N

Cross-matching ID

PubChem CID: 9853710
CAS Number: 300832-84-2
UNII: 75C8DU40T0
DrugBank ID: DB05868
TTD ID: D0OZ7P

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Hepatitis C virus NS3 helicase (HCV NS3)	TTWXB3E	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 (NCT02226939) Antiviral Efficacy, Pharmacokinetics and Safety of BILN 2061 ZW in Patients With Cirrhosis and Chronic Hepatitis C. U.S. National Institutes of Health.
2	Antiviral efficacy of NS3-serine protease inhibitor BILN-2061 in patients with chronic genotype 2 and 3 hepatitis C. Hepatology. 2005 Apr;41(4):832-5.