Details of the Drug

General Information of Drug (ID: DMK6HGI)

Drug Name

AcGlu-Dif-Ile-Cha-Cys

Synonyms

CHEMBL304005; AcGlu-Dif-Ile-Cha-Cys

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

782

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C40H55N5O9S
IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]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: CC[C@@H](C)[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CS)C(=O)O)NC(=O)[C@H](C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)C
InChI: InChI=1S/C40H55N5O9S/c1-4-24(2)34(38(51)42-30(22-26-14-8-5-9-15-26)37(50)43-31(23-55)40(53)54)44-39(52)35(45-36(49)29(41-25(3)46)20-21-32(47)48)33(27-16-10-6-11-17-27)28-18-12-7-13-19-28/h6-7,10-13,16-19,24,26,29-31,33-35,55H,4-5,8-9,14-15,20-23H2,1-3H3,(H,41,46)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,47,48)(H,53,54)/t24-,29+,30+,31-,34-,35+/m1/s1
InChIKey: WLXMMKXNDCWWHB-KGIQSIOISA-N

Cross-matching ID

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]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of hepatitis C virus NS3 protease activity by product-based peptides is dependent on helicase domain. Bioorg Med Chem Lett. 2001 Jan 22;11(2):203-6.