Details of the Drug

General Information of Drug (ID: DMI53WR)

Drug Name
Cbz-Ile-Leu-L-(difluoro)aminobutyric acid
Synonyms CHEMBL175623; Cbz-Ile-Leu-L-(difluoro)aminobutyric acid
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): 2 Molecular Weight (mw) 527.6
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H35F2N3O7
IUPAC Name
5,5-difluoro-3-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)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)OCC1=CC=CC=C1
InChI
InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15?,17?,18-,20-/m0/s1
InChIKey
IXLOEMUNKMDCDV-IVJQXSGXSA-N
Cross-matching ID
PubChem CID
44388151
TTD ID
D02IYE

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.