Details of the Drug

General Information of Drug (ID: DMAIJT6)

Drug Name
RPR-114334
Synonyms RPR-114334; CHEMBL297520; BDBM50058193; (S)-2-{[6-((R)-2-Amino-3-mercapto-propylamino)-naphthalene-1-carbonyl]-amino}-4-methylsulfanyl-butyric acid methyl ester
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 421.6
Logarithm of the Partition Coefficient (xlogp) 2.8
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C20H27N3O3S2
IUPAC Name
methyl (2S)-2-[[6-[[(2R)-2-amino-3-sulfanylpropyl]amino]naphthalene-1-carbonyl]amino]-4-methylsulfanylbutanoate
Canonical SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=CC=CC2=C1C=CC(=C2)NC[C@H](CS)N
InChI
InChI=1S/C20H27N3O3S2/c1-26-20(25)18(8-9-28-2)23-19(24)17-5-3-4-13-10-15(6-7-16(13)17)22-11-14(21)12-27/h3-7,10,14,18,22,27H,8-9,11-12,21H2,1-2H3,(H,23,24)/t14-,18+/m1/s1
InChIKey
PXCDDWIKPOASGU-KDOFPFPSSA-N
Cross-matching ID
PubChem CID
10432334
ChEBI ID
CHEMBL297520
TTD ID
D0L5AS
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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.