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]
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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

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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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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.