Details of the Drug

General Information of Drug (ID: DM4JWMA)

Drug Name
PMID23642479C17
Synonyms MLS004256654; GTPL8161; KUC107541N; BDBM50435449; KSC-14-92; NCGC00241335-01; SMR003081709
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) 374.2
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H13Cl2N3O2
IUPAC Name
4-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-2-amine
Canonical SMILES
C1OC2=C(O1)C=C(C=C2)C3=NC(=NC=C3)NCC4=CC(=CC(=C4)Cl)Cl
InChI
InChI=1S/C18H13Cl2N3O2/c19-13-5-11(6-14(20)8-13)9-22-18-21-4-3-15(23-18)12-1-2-16-17(7-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23)
InChIKey
FFJGYBJUQCZAAY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46926513
ChEBI ID
CHEMBL2392364
TTD ID
D06CXU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
CDC-like kinase 1 (CLK1) TTE6YDG CLK1_HUMAN Inhibitor [1]
CDC-like kinase 2 (CLK2) TT85TPS CLK2_HUMAN Inhibitor [1]
CDC-like kinase 4 (CLK4) TT1RFQP CLK4_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 1A (DYRK1A) TTSBVFO DYR1A_HUMAN Inhibitor [1]
Dual-specificity tyrosine-phosphorylation regulated kinase 1B (DYRK1B) TTYGQ8A DYR1B_HUMAN Inhibitor [1]
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References

1 Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315. Bioorg Med Chem Lett. 2013 Jun15;23(12):3654-61.