Details of the Drug

General Information of Drug (ID: DMXQATR)

Drug Name

AcAsp-Gla-Leu-Ile-Cha-Cys

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

830.9

Logarithm of the Partition Coefficient (xlogp)

1.4

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

11

Hydrogen Bond Acceptor Count (hbondacc)

15

Chemical Identifiers

Formula: C36H58N6O14S
IUPAC Name: 2-[(1R)-1-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]butanedioic acid
Canonical SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(CC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI: InChI=1S/C36H58N6O14S/c1-6-18(4)28(33(51)39-23(13-20-10-8-7-9-11-20)30(48)40-25(16-57)36(55)56)41-31(49)22(12-17(2)3)38-34(52)29(21(35(53)54)14-26(44)45)42-32(50)24(15-27(46)47)37-19(5)43/h17-18,20-25,28-29,57H,6-16H2,1-5H3,(H,37,43)(H,38,52)(H,39,51)(H,40,48)(H,41,49)(H,42,50)(H,44,45)(H,46,47)(H,53,54)(H,55,56)/t18?,21?,22-,23-,24-,25-,28-,29+/m0/s1
InChIKey: SBWANKMZZMQXKQ-JHOOERKCSA-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]

------------------------------------------------------------------------------------

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.