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]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 463.3
Logarithm of the Partition Coefficient (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
CHEMBL66089
CAS Number
214697-26-4
TTD ID
D08LUT
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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 [2]
Molecular Interaction Atlas (MIA) 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 ABT-702, an adenosine kinase inhibitor, attenuates inflammation in diabetic retinopathy. Life Sci. 2013 Jul 30;93(2-3):78-88.