Details of the Drug

General Information of Drug (ID: DMSE1C3)

Drug Name

PMID19364658C33

Synonyms

GTPL8163; BDBM50259563

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)

338.32

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C17H14N4O4
IUPAC Name: 2-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-(3-hydroxyphenyl)acetamide
Canonical SMILES: C1=CC(=CC(=C1)O)C(C(=O)N)NC2=C(C(=O)C2=O)NC3=CC=NC=C3
InChI: InChI=1S/C17H14N4O4/c18-17(25)12(9-2-1-3-11(22)8-9)21-14-13(15(23)16(14)24)20-10-4-6-19-7-5-10/h1-8,12,21-22H,(H2,18,25)(H,19,20)
InChIKey: GPXKVULNYYNGDP-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 gamma-1 (CSNK1G1)	TTQR5YD	KC1G1_HUMAN	Inhibitor	[1]
Checkpoint kinase-1 (CHK1)	TTTU902	CHK1_HUMAN	Inhibitor	[1]
Fungal Protein kinase A (Fung ypkA)	TTYVI76	Q56921_YEREN	Inhibitor	[1]
MAPK-activated protein kinase 2 (MAPKAPK2)	TTMUG9D	MAPK2_HUMAN	Inhibitor	[1]
Rho-associated protein kinase 1 (ROCK1)	TTZN7RP	ROCK1_HUMAN	Inhibitor	[1]
Ribosomal protein S6 kinase alpha-1 (RSK1)	TTIXKA4	KS6A1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Checkpoint kinase-1 (CHK1)	DTT	CHEK1	7.22E-191	1.43	4.74

Molecular Expression Atlas (MEA)

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References

1	Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2). Bioorg Med Chem. 2009 May 1;17(9):3342-51.