Details of the Drug

General Information of Drug (ID: DMXD1IN)

Drug Name

CX-5011

Synonyms

1333382-30-1; UNII-2F5JG09KS6; CX-5011; 2F5JG09KS6; sodium 5-(3-ethynylphenylamino)pyrimido[4,5-c]quinoline-8-carboxylate; AOB1816; AKOS027422619; Pyrimido(4,5-C)quinoline-8-carboxylic acid, 5-((3-ethynylphenyl)amino)-, sodium salt (1:1)

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

362.3

Topological Polar Surface Area

Not Available

Rotatable Bond Count

4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

6

Chemical Identifiers

Formula: C20H11N4NaO2
IUPAC Name: sodium;5-(3-ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
Canonical SMILES: C#CC1=CC(=CC=C1)NC2=NC3=C(C=CC(=C3)C(=O)[O-])C4=CN=CN=C42.[Na+]
InChI: InChI=1S/C20H12N4O2.Na/c1-2-12-4-3-5-14(8-12)23-19-18-16(10-21-11-22-18)15-7-6-13(20(25)26)9-17(15)24-19;/h1,3-11H,(H,23,24)(H,25,26);/q;+1/p-1
InChIKey: FSIFELDKZUCPMJ-UHFFFAOYSA-M

Cross-matching ID

PubChem CID: 70702100
CAS Number: 1333382-30-1
TTD ID: D0CR9I

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Casein kinase II alpha (CSNK2A1)	TTER6YH	CSK21_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

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Casein kinase II alpha (CSNK2A1)	DTT	CSNK2A1	6.82E-04	0.29	2.43

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1549).
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	Synthesis and protein kinase C inhibitory activities of acyclic balanol analogs that are highly selective for protein kinase C over protein kinase A. J Med Chem. 1996 Dec 20;39(26):5215-27.
4	Structural insight into human CK2alpha in complex with the potent inhibitor ellagic acid. Bioorg Med Chem Lett. 2009 Jun 1;19(11):2920-3.
5	4-arylazo-3,5-diamino-1H-pyrazole CDK inhibitors: SAR study, crystal structure in complex with CDK2, selectivity, and cellular effects. J Med Chem. 2006 Nov 2;49(22):6500-9.
6	Structure and Property Based Design of Pyrazolo[1,5-a]pyrimidine Inhibitors of CK2 Kinase with Activity in Vivo. ACS Med Chem Lett. 2013 Jul 3;4(8):800-5.
7	Adenosine-5'-carboxylic acid peptidyl derivatives as inhibitors of protein kinases. Bioorg Med Chem Lett. 1999 May 17;9(10):1447-52.
8	CK2alpha and CK2alpha' subunits differ in their sensitivity to 4,5,6,7-tetrabromo- and 4,5,6,7-tetraiodo-1H-benzimidazole derivatives. Eur J Med Chem. 2012 Jan;47(1):345-50.