Details of the Drug

General Information of Drug (ID: DMJ63GW)

Drug Name
RPR-113829
Synonyms RPR-113829; CHEMBL48866; SCHEMBL8750304; BDBM50058204; (S)-2-{[6-((R)-2-Amino-3-mercapto-propylamino)-naphthalene-1-carbonyl]-amino}-4-methylsulfanyl-butyric acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 407.6
Logarithm of the Partition Coefficient (xlogp) 0.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C19H25N3O3S2
IUPAC Name
(2S)-2-[[6-[[(2R)-2-amino-3-sulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoic acid
Canonical SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1=CC=CC2=C1C=CC(=C2)NC[C@H](CS)N
InChI
InChI=1S/C19H25N3O3S2/c1-27-8-7-17(19(24)25)22-18(23)16-4-2-3-12-9-14(5-6-15(12)16)21-10-13(20)11-26/h2-6,9,13,17,21,26H,7-8,10-11,20H2,1H3,(H,22,23)(H,24,25)/t13-,17+/m1/s1
InChIKey
YUXOGMIOPNYIQR-DYVFJYSZSA-N
Cross-matching ID
PubChem CID
9953221
TTD ID
D0H5VF

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

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 Novel conformationally extended naphthalene-based inhibitors of farnesyltransferase. J Med Chem. 1997 Jun 6;40(12):1763-7.