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
TTD ID
D0PM1B

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.