Details of the Drug

General Information of Drug (ID: DMZHIM8)

Drug Name
PMID27998201-Compound-13
Indication
Disease Entry ICD 11 Status REF
Hepatic fibrosis DB93.0 Patented [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 758.9
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C40H54N8O7
IUPAC Name
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Canonical SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC2CCC2)C(=O)C(=O)NC3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)N6C=CC=N6)NC(=O)NC(C)(C)C
InChI
InChI=1S/C40H54N8O7/c1-39(2,3)34(45-38(53)46-40(4,5)6)37(52)47-22-26(55-31-21-32(48-17-9-16-41-48)43-28-19-25(54-7)14-15-27(28)31)20-30(47)35(50)44-29(18-23-10-8-11-23)33(49)36(51)42-24-12-13-24/h9,14-17,19,21,23-24,26,29-30,34H,8,10-13,18,20,22H2,1-7H3,(H,42,51)(H,44,50)(H2,45,46,53)/t26-,29+,30+,34-/m1/s1
InChIKey
YOTPWZLVXAMQNL-GUXYKIAJSA-N
Cross-matching ID
PubChem CID
25233001
TTD ID
D0L1PP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cathepsin B and L inhibitors: a patent review (2010 - present).Expert Opin Ther Pat. 2017 Jun;27(6):643-656.