Details of the Drug

General Information of Drug (ID: DMCIJ6Q)

Drug Name
AcAsp-Glu-Dif-Ile-Cha-Cys-Pro-Cha-Asp-ValNH2
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1360.6
Logarithm of the Partition Coefficient (xlogp) 5.4
Rotatable Bond Count (rotbonds) 37
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C67H97N11O17S
IUPAC Name
(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[(2R)-2-[[1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N2CCC[C@@H]2C(=O)NC(CC3CCCCC3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C(C4=CC=CC=C4)C5=CC=CC=C5)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C67H97N11O17S/c1-6-38(4)56(76-66(94)57(54(42-24-15-9-16-25-42)43-26-17-10-18-27-43)77-59(87)44(29-30-51(80)81)70-62(90)47(34-52(82)83)69-39(5)79)65(93)73-46(33-41-22-13-8-14-23-41)61(89)74-49(36-96)67(95)78-31-19-28-50(78)64(92)72-45(32-40-20-11-7-12-21-40)60(88)71-48(35-53(84)85)63(91)75-55(37(2)3)58(68)86/h9-10,15-18,24-27,37-38,40-41,44-50,54-57,96H,6-8,11-14,19-23,28-36H2,1-5H3,(H2,68,86)(H,69,79)(H,70,90)(H,71,88)(H,72,92)(H,73,93)(H,74,89)(H,75,91)(H,76,94)(H,77,87)(H,80,81)(H,82,83)(H,84,85)/t38?,44-,45?,46-,47-,48-,49-,50+,55-,56-,57-/m0/s1
InChIKey
HHWSXWBIJCFKKB-VQTAYXAZSA-N
Cross-matching ID
PubChem CID
44388155
TTD ID
D0H9AV

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.