Details of the Drug

General Information of Drug (ID: DMPFLS5)

Drug Name
ABT-100
Synonyms A-367074; A-409100; A-367074.1
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 504.5
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H19F3N4O3
IUPAC Name
4-[(2S)-2-(4-cyanophenyl)-2-hydroxy-2-(3-methylimidazol-4-yl)ethoxy]-3-[4-(trifluoromethoxy)phenyl]benzonitrile
Canonical SMILES
CN1C=NC=C1[C@](COC2=C(C=C(C=C2)C#N)C3=CC=C(C=C3)OC(F)(F)F)(C4=CC=C(C=C4)C#N)O
InChI
InChI=1S/C27H19F3N4O3/c1-34-17-33-15-25(34)26(35,21-7-2-18(13-31)3-8-21)16-36-24-11-4-19(14-32)12-23(24)20-5-9-22(10-6-20)37-27(28,29)30/h2-12,15,17,35H,16H2,1H3/t26-/m0/s1
InChIKey
HEUVRFNVTLGKMZ-SANMLTNESA-N
Cross-matching ID
PubChem CID
6451154
ChEBI ID
CHEMBL4586794
CAS Number
450839-40-4
TTD ID
D05XTO
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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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cyclin-dependent kinase inhibitor 1B (CDKN1B) OTNY5LLZ CDN1B_HUMAN Post-Translational Modifications [3]
Phosphatidylinositol 3-kinase regulatory subunit alpha (PIK3R1) OT5BZ1J9 P85A_HUMAN Post-Translational Modifications [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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 800019239)
2 Potent farnesyltransferase inhibitor ABT-100 abrogates acute allograft rejection. J Heart Lung Transplant. 2005 Sep;24(9):1403-9.
3 Farnesyltransferase inhibitor, ABT-100, is a potent liver cancer chemopreventive agent. Clin Cancer Res. 2005 Jun 1;11(11):4266-74. doi: 10.1158/1078-0432.CCR-04-2386.