Details of the Drug

General Information of Drug (ID: DMG35MJ)

Drug Name

Boc-Ile-Leu-L-(difluoro)aminobutyric aid

Synonyms

Boc-Ile-Leu-L-(difluoro)aminobutyric aid; CHEMBL175479

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): 1

Molecular Weight (mw)

493.5

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

15

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H37F2N3O7
IUPAC Name: 5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-2-oxopentanoic acid
Canonical SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C22H37F2N3O7/c1-8-12(4)16(27-21(33)34-22(5,6)7)19(30)26-14(9-11(2)3)18(29)25-13(10-15(23)24)17(28)20(31)32/h11-16H,8-10H2,1-7H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t12?,13?,14-,16-/m0/s1
InChIKey: JOMMVUMCDVMUOS-UJJWPFCGSA-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	Control of hepatitis C: a medicinal chemistry perspective. J Med Chem. 2005 Jan 13;48(1):1-20.