Details of the Drug

General Information of Drug (ID: DMHD3R8)

Drug Name
D-4476
Synonyms CK1 inhibitor; D 4476
Indication
Disease Entry ICD 11 Status REF
Chronic lymphocytic leukaemia 2A82.0 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 398.4
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H18N4O3
IUPAC Name
4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide
Canonical SMILES
C1COC2=C(O1)C=CC(=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5
InChI
InChI=1S/C23H18N4O3/c24-22(28)14-4-6-15(7-5-14)23-26-20(21(27-23)17-3-1-2-10-25-17)16-8-9-18-19(13-16)30-12-11-29-18/h1-10,13H,11-12H2,(H2,24,28)(H,26,27)
InChIKey
DPDZHVCKYBCJHW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6419753
ChEBI ID
CHEBI:91448
CAS Number
301836-43-1
TTD ID
D00JGL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Casein kinase I alpha (CSNK1A1) TTFQEMX KC1A_HUMAN Inhibitor [2]
Casein kinase I delta (CSNK1D) TTH30UI KC1D_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Circadian rhythm as a therapeutic target. Nat Rev Drug Discov. 2021 Apr;20(4):287-307.
2 Discovery of N6-phenyl-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine derivatives as novel CK1 inhibitors using common-feature pharmacophore model based virtual screening and hit-to-lead optimization. Eur J Med Chem. 2012 Oct;56:30-8.
3 The selectivity of protein kinase inhibitors: a further update. Biochem J. 2007 Dec 15;408(3):297-315.