Details of the Drug

General Information of Drug (ID: DM9SYVJ)

Drug Name
ABX-1431
Synonyms SQZJGTOZFRNWCX-UHFFFAOYSA-N; CHEMBL3945728; SCHEMBL15100632; BDBM180052; US9133148, 9aq
Indication
Disease Entry ICD 11 Status REF
Neuropathic pain 8E43.0 Phase 1 [1]
Tourette syndrome 8A05.00 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 507.4
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 13
Chemical Identifiers
Formula
C20H22F9N3O2
IUPAC Name
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
Canonical SMILES
C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CN3CCN(CC3)C(=O)OC(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H22F9N3O2/c21-18(22,23)14-4-3-13(15(11-14)31-5-1-2-6-31)12-30-7-9-32(10-8-30)17(33)34-16(19(24,25)26)20(27,28)29/h3-4,11,16H,1-2,5-10,12H2
InChIKey
SQZJGTOZFRNWCX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71657619
ChEBI ID
CHEMBL3945728
CAS Number
1446817-84-0
UNII
FB39E94UXK
DrugBank ID
DB16036
TTD ID
D0CW8S
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoglyceride lipase (MAGL) TTZ963I MGLL_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)