Details of the Drug

General Information of Drug (ID: DM0RPY5)

Drug Name
ACH-3102
Indication
Disease Entry ICD 11 Status REF
Hepatitis C virus infection 1E51.1 Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1001.3
Topological Polar Surface Area (xlogp) 11.5
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C60H72N8O6
IUPAC Name
methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[6-[11-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Canonical SMILES
CC(C)[C@@H](C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C3=NC4=C(N3)C=C(C=C4)C5=C6CCC7=CC(=C(CCC(=C5)C=C6)C=C7)C8=CC9=C(C=C8)N=C(N9)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
InChI
InChI=1S/C60H72N8O6/c1-33(2)53(65-59(71)73-5)57(69)67-49-13-9-7-11-41(49)31-51(67)55-61-45-25-23-39(29-47(45)63-55)43-27-35-15-19-37(43)21-17-36-16-20-38(22-18-35)44(28-36)40-24-26-46-48(30-40)64-56(62-46)52-32-42-12-8-10-14-50(42)68(52)58(70)54(34(3)4)66-60(72)74-6/h15-16,19-20,23-30,33-34,41-42,49-54H,7-14,17-18,21-22,31-32H2,1-6H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/t41-,42-,49-,50-,51-,52-,53-,54-/m0/s1
InChIKey
LSYBRGMTRKJATA-IVEWBXRVSA-N
Cross-matching ID
PubChem CID
71474517
CAS Number
1415119-52-6
DrugBank ID
DB13041
TTD ID
D0U6QN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hepatitis C virus Non-structural 5A (HCV NS5A) TTCJ2X8 POLG_HCV1 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01849562) Safety, Tolerability and Efficacy of 12-weeks of Sovaprevir, ACH-3102 and Ribavirin in Treatment-naive GT-1 HCV Subjects. U.S. National Institutes of Health.
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.
3 2011 Pipeline of Bristol-Myers Squibb.
4 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
5 Discovery of ABT-267, a pan-genotypic inhibitor of HCV NS5A. J Med Chem. 2014 Mar 13;57(5):2047-57.
6 Discovery of MK-8742: an HCV NS5A inhibitor with broad genotype activity. ChemMedChem. 2013 Dec;8(12):1930-40.
7 Clinical pipeline report, company report or official report of Presidio Pharmaceuticals.
8 Discovery of ledipasvir (GS-5885): a potent, once-daily oral NS5A inhibitor for the treatment of hepatitis C virus infection. J Med Chem. 2014 Mar 13;57(5):2033-46.
9 TARGETING THE NS5A PROTEIN OF HCV: AN EMERGING OPTION. Drugs Future. 2011 September; 36(9): 691-711.