Details of the Drug

General Information of Drug (ID: DM7W6YN)

Drug Name
GR148672X
Indication
Disease Entry ICD 11 Status REF
Acute lymphoblastic leukaemia 2A85 Clinical trial [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 340.3
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C15H11F3N2O2S
IUPAC Name
1,1,1-trifluoro-4-hydroxy-3-[(3-methylphenyl)diazenyl]-4-thiophen-2-ylbut-3-en-2-one
Canonical SMILES
CC1=CC(=CC=C1)N=NC(=C(C2=CC=CS2)O)C(=O)C(F)(F)F
InChI
InChI=1S/C15H11F3N2O2S/c1-9-4-2-5-10(8-9)19-20-12(14(22)15(16,17)18)13(21)11-6-3-7-23-11/h2-8,21H,1H3
InChIKey
OETQEFUTOKYBSL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135457124
CAS Number
263890-70-6
TTD ID
D05EMV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Liver carboxylesterase (CES1) TTMF541 EST1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Acute lymphoblastic leukaemia
ICD Disease Classification 2A85
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Liver carboxylesterase (CES1) DTT CES1 3.82E-08 1.86 1.9
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6701).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2592).