Details of the Drug

General Information of Drug (ID: DM3BA1L)

Drug Name
PMID28766366-Compound-Scheme12-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 426.5
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C25H26N6O
IUPAC Name
N-(5-methylpyridin-3-yl)-5-[5-(piperidin-1-ylmethyl)pyridin-3-yl]-1H-indazole-3-carboxamide
Canonical SMILES
CC1=CC(=CN=C1)NC(=O)C2=NNC3=C2C=C(C=C3)C4=CN=CC(=C4)CN5CCCCC5
InChI
InChI=1S/C25H26N6O/c1-17-9-21(15-26-12-17)28-25(32)24-22-11-19(5-6-23(22)29-30-24)20-10-18(13-27-14-20)16-31-7-3-2-4-8-31/h5-6,9-15H,2-4,7-8,16H2,1H3,(H,28,32)(H,29,30)
InChIKey
LIXXQBRPVXEVJX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
118381061
ChEBI ID
CHEMBL4776499
TTD ID
D0PM1B
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
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) TTSBVFO DYR1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) inhibitors: a survey of recent patent literature.Expert Opin Ther Pat. 2017 Nov;27(11):1183-1199.