Details of the Drug

General Information of Drug (ID: DMJ6MUE)

Drug Name
ABT-116
Synonyms A-1165442
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 432.5
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H27F3N4O
IUPAC Name
1-[[2-(3,3-dimethylbutyl)-4-(trifluoromethyl)phenyl]methyl]-3-(1-methylindazol-4-yl)urea
Canonical SMILES
CC(C)(C)CCC1=C(C=CC(=C1)C(F)(F)F)CNC(=O)NC2=C3C=NN(C3=CC=C2)C
InChI
InChI=1S/C23H27F3N4O/c1-22(2,3)11-10-15-12-17(23(24,25)26)9-8-16(15)13-27-21(31)29-19-6-5-7-20-18(19)14-28-30(20)4/h5-9,12,14H,10-11,13H2,1-4H3,(H2,27,29,31)
InChIKey
SMJCAASNPAKOIB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46890602
ChEBI ID
CHEMBL1085324
CAS Number
1008529-42-7
TTD ID
D05APW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transient receptor potential cation channel V1 (TRPV1) TTMI6F5 TRPV1_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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. (Target id: 507).