Details of the Drug

General Information of Drug (ID: DM4UN9A)

Drug Name
ABT-839
Synonyms
ABT-839; CHEMBL29982; 216234-25-2; 2-{(5-{[BUTYL-(2-CYCLOHEXYL-ETHYL)-AMINO]-METHYL}-2'-METHYL-BIPHENYL-2-CARBONYL)-AMINO]-4-METHYLSULFANYL-BUTYRIC ACID; A 228839; AC1L9KPG; SCHEMBL629301; BDBM17325; 1n94; ZINC3973581; KB-74366; (2S)-2-[(4-{[butyl(2-cyclohexylethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoic acid; N-[(5-{[butyl(2-cyclohexylethyl)amino]methyl}-2'-methylbiphenyl-2-yl)carbonyl]-L-methionine
Indication
Disease Entry ICD 11 Status REF
Non-small-cell lung cancer 2C25.Y Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 538.8
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C32H46N2O3S
IUPAC Name
(2S)-2-[[4-[[butyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
Canonical SMILES
CCCCN(CCC1CCCCC1)CC2=CC(=C(C=C2)C(=O)N[C@@H](CCSC)C(=O)O)C3=CC=CC=C3C
InChI
InChI=1S/C32H46N2O3S/c1-4-5-19-34(20-17-25-12-7-6-8-13-25)23-26-15-16-28(29(22-26)27-14-10-9-11-24(27)2)31(35)33-30(32(36)37)18-21-38-3/h9-11,14-16,22,25,30H,4-8,12-13,17-21,23H2,1-3H3,(H,33,35)(H,36,37)/t30-/m0/s1
InChIKey
GAQHYZNOMLXSEA-PMERELPUSA-N
Cross-matching ID
PubChem CID
447312
ChEBI ID
CHEMBL29982
TTD ID
D04DYZ
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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 [2]
Farnesyl protein transferase (Ftase) TTXQKM3 FNTA_HUMAN ; FNTB_HUMAN Inhibitor [3]
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Molecular Expression Atlas of This Drug

The Studied Disease Non-small-cell lung cancer
ICD Disease Classification 2C25.Y
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014561)
2 Design and synthesis of o-trifluoromethylbiphenyl substituted 2-amino-nicotinonitriles as inhibitors of farnesyltransferase. Bioorg Med Chem Lett. 2005 Jan 3;15(1):153-8.
3 Aryl tetrahydropyridine inhibitors of farnesyltransferase: glycine, phenylalanine and histidine derivatives. Bioorg Med Chem Lett. 2003 Apr 7;13(7):1359-62.