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]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

338.32

Topological Polar Surface Area (xlogp)

0.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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

PubChem CID: 25207521
TTD ID: D01YWE

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

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