Details of the Drug

General Information of Drug (ID: DMYJMV9)

Drug Name

ABT-702

Synonyms

abt-702; Abt 702; ABT702; CHEMBL66089; UNII-2P206WS5B3; 2P206WS5B3; 5-(3-bromophenyl)-7-[6-(morpholin-4-yl)pyridin-3-yl]pyrido[2,3-d]pyrimidin-4-amine; 5-(3-Bromo-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine; AC1L1CN5; SCHEMBL1914142; GTPL5131; CTK5I8409; MolPort-035-936-400; CHEBI:104129; ZINC21288919; BDBM50094703; AKOS030589605; SMP2_000264; NCGC00092381-03; NCGC00092381-02; LS-134028; BRD-K36021395-300-01-6; 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-ylamine

Indication

Disease Entry	ICD 11	Status	REF
Pain	MG30-MG3Z	Terminated	[1], [2]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

463.3

Topological Polar Surface Area (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H19BrN6O
IUPAC Name: 5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine
Canonical SMILES: C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N
InChI: InChI=1S/C22H19BrN6O/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29/h1-5,10-13H,6-9H2,(H2,24,26,27,28)
InChIKey: RQCXKDWOCUJWQZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1973
ChEBI ID: CHEBI:104129
CAS Number: 214697-26-4
TTD ID: D08LUT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine kinase (ADK)	TTL732K	ADK_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction 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. (Ligand id: 5131).
2	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800014976)
3	ABT-702, an adenosine kinase inhibitor, attenuates inflammation in diabetic retinopathy. Life Sci. 2013 Jul 30;93(2-3):78-88.
4	Adenosine kinase inhibitors. 6. Synthesis, water solubility, and antinociceptive activity of 5-phenyl-7-(5-deoxy-beta-D-ribofuranosyl)pyrrolo[2,3-d]pyrimidines substituted at C4 with glycinamides andrelated compounds. J Med Chem. 2005 Dec 1;48(24):7808-20.
5	The effect of GP683, an adenosine kinase inhibitor, on the desflurane anesthetic requirement in dogs. Anesth Analg. 1997 Sep;85(3):675-80.
6	Effects of A-134974, a novel adenosine kinase inhibitor, on carrageenan-induced inflammatory hyperalgesia and locomotor activity in rats: evaluation of the sites of action. J Pharmacol Exp Ther. 2001Feb;296(2):501-9.
7	Adenosine kinase inhibitor GP515 improves experimental colitis in mice. J Pharmacol Exp Ther. 2001 Jan;296(1):99-105.
8	Inhibition of adenosine kinase attenuates interleukin-1- and lipopolysaccharide-induced alterations in articular cartilage metabolism. Osteoarthritis Cartilage. 2005 Mar;13(3):250-7.
9	Engineered Adenosine-Releasing Cells for Epilepsy Therapy: Human Mesenchymal Stem Cells and Human Embryonic Stem Cells. Neurotherapeutics. 2009 April; 6(2): 278-283.
10	Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes. J Med Chem. 2006 Nov 16;49(23):6726-31.
11	Structure-activity relationships of carbocyclic 6-benzylthioinosine analogues as subversive substrates of Toxoplasma gondii adenosine kinase. Bioorg Med Chem. 2010 May 15;18(10):3403-12.
12	Therapeutic target database update 2012: a resource for facilitating target-oriented drug discovery. Nucleic Acids Res. 2012 Jan;40(Database issue):D1128-36.