Details of the Drug

General Information of Drug (ID: DMW6X0O)

Drug Name

ACH-2684

Synonyms

Deldeprevir; ACH-2684; UNII-5ZT4SBY0BD; 5ZT4SBY0BD; ACH-0142684; Neceprevir [USAN]; Deldeprevir [USAN:INN]; CHEMBL3040582; SCHEMBL13291708; UDMJANYPQWEDFT-ZAWFUYGJSA-N; Cyclopropa(e)pyrrolo(1,2-a)(1,4)diazacyclopentadecine-14a(5H)-carboxamide, N- (cyclopropylsulfonyl)-6-(2-(3,3-difluoro-1-piperidinyl)-2-oxoethyl)- 1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-2-((7-methoxy-8-methyl-2-(4-(1- methylethyl)-2-thiazolyl)-4-quinolinyl)oxy)-5,16-dioxo-, (2R,6R,12Z,13aS,14aR,16aS)-

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

911.1

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: C45H56F2N6O8S2
IUPAC Name: (1S,4R,6S,7Z,14R,18R)-N-cyclopropylsulfonyl-14-[2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl]-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
Canonical SMILES: CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\\CCCCC[C@@H](C(=O)N4C3)CC(=O)N6CCCC(C6)(F)F)C(=O)NS(=O)(=O)C7CC7)C8=NC(=CS8)C(C)C)OC
InChI: InChI=1S/C45H56F2N6O8S2/c1-26(2)34-24-62-41(49-34)33-21-37(32-15-16-36(60-4)27(3)39(32)48-33)61-30-20-35-40(55)50-45(43(57)51-63(58,59)31-13-14-31)22-29(45)12-9-7-5-6-8-11-28(42(56)53(35)23-30)19-38(54)52-18-10-17-44(46,47)25-52/h9,12,15-16,21,24,26,28-31,35H,5-8,10-11,13-14,17-20,22-23,25H2,1-4H3,(H,50,55)(H,51,57)/b12-9-/t28-,29-,30-,35+,45-/m1/s1
InChIKey: UDMJANYPQWEDFT-ZAWFUYGJSA-N

Cross-matching ID

PubChem CID: 56935739
CAS Number: 1229626-28-1
TTD ID: D06KUY

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	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800034265)
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.