Details of the Drug

General Information of Drug (ID: DMS3O9H)

Drug Name
MSC2032964A
Synonyms
CHEMBL3330170; MSC 2032964A; 1124381-43-6; N-[5-(cyclopropylamino)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-pyridinecarboxamide; XUKGFHHTSUKORV-UHFFFAOYSA-N; MSC2032964A; SCHEMBL2788575; GTPL8076; MolPort-039-338-069; ZINC59102467; BDBM50023727; AKOS027470238; MRF-0000032; NCGC00479218-01; N-[5-(cyclopropylamino)-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]nicotinamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 362.31
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C16H13F3N6O
IUPAC Name
N-[5-(cyclopropylamino)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]pyridine-3-carboxamide
Canonical SMILES
C1CC1NC2=CC(=CC3=NC(=NN23)NC(=O)C4=CN=CC=C4)C(F)(F)F
InChI
InChI=1S/C16H13F3N6O/c17-16(18,19)10-6-12(21-11-3-4-11)25-13(7-10)22-15(24-25)23-14(26)9-2-1-5-20-8-9/h1-2,5-8,11,21H,3-4H2,(H,23,24,26)
InChIKey
XUKGFHHTSUKORV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25214468
ChEBI ID
CHEMBL3330170
TTD ID
D0F0XZ
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apoptosis signal-regulating kinase 1 (MAP3K5) TTOQCD8 M3K5_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Regulation of the severity of neuroinflammation and demyelination by TLR-ASK1-p38 pathway. EMBO Mol Med. 2010 Dec;2(12):504-15.