Details of the Drug

General Information of Drug (ID: DMU4BL2)

Drug Name

PMID24900428C14

Synonyms

GTPL8154; BDBM50400754

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)

381.4

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H20FN3O3
IUPAC Name: 2-[2-[(4-fluoro-2-methylphenoxy)methyl]-5-methoxypyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Canonical SMILES: CC1=C(C=CC(=C1)F)OCC2=CC(=C(C=N2)OC)C3=CC4=C(N3)CCNC4=O
InChI: InChI=1S/C21H20FN3O3/c1-12-7-13(22)3-4-19(12)28-11-14-8-15(20(27-2)10-24-14)18-9-16-17(25-18)5-6-23-21(16)26/h3-4,7-10,25H,5-6,11H2,1-2H3,(H,23,26)
InChIKey: WYOFSHLAFWJJAZ-UHFFFAOYSA-N

Cross-matching ID

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	[1]
Casein kinase I delta (CSNK1D)	TTH30UI	KC1D_HUMAN	Inhibitor	[1]
Casein kinase I gamma-2 (CSNK1G2)	TT0UZJ9	KC1G2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Structure-Based Design of Potent and Selective CK1gamma Inhibitors. ACS Med Chem Lett. 2012 Oct 18;3(12):1059-64.