General Information of Drug (ID: DM9V807)

Drug Name
PB-81
Synonyms PB-81
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): 1 Molecular Weight (mw) 521.6
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C26H31N7O3S
IUPAC Name
N-tert-butyl-2-[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-4-ylsulfonylamino]acetamide
Canonical SMILES
CC(C)(C)NC(=O)CN(C1CC2=C(C=CC(=C2)C#N)N(C1)CC3=CN=CN3C)S(=O)(=O)C4=CC=NC=C4
InChI
InChI=1S/C26H31N7O3S/c1-26(2,3)30-25(34)17-33(37(35,36)23-7-9-28-10-8-23)21-12-20-11-19(13-27)5-6-24(20)32(15-21)16-22-14-29-18-31(22)4/h5-11,14,18,21H,12,15-17H2,1-4H3,(H,30,34)
InChIKey
VXYRLLDULVRHBY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11214581
TTD ID
D0L4RX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CAAX farnesyltransferase beta (FNTB) TT7WZIJ FNTB_HUMAN Inhibitor [1]
Farnesyl protein transferase (Ftase) TTXQKM3 FNTA_HUMAN ; FNTB_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesyl protein transferase (Ftase) DTT FNTB; FNTA 5.43E-01 -0.1 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Protein farnesyltransferase inhibitors exhibit potent antimalarial activity. J Med Chem. 2005 Jun 2;48(11):3704-13.