Details of the Drug

General Information of Drug (ID: DMH3DXY)

Drug Name

FK-453

Synonyms

FK-453; FK 453; CHEMBL440115; 121524-18-3; (+)-(R)-((E)-3-(2-Phenylpyrazolo(1,5-a)pyridin-3-yl)acryloyl)-2-piperidineethanol; (R-(E))-1-(1-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2-propenyl)-2-piperidineethanol; C23H25N3O2; 2-Piperidineethanol, 1-(1-oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-2-propenyl)-, (R-(E))-; (E)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one; AC1O5QYH; SCHEMBL2826910; GTPL5606; SCHEMBL3074643; FK453; ZINC1486608; FR-453; BDBM50079652; FR113453

Indication

Disease Entry	ICD 11	Status	REF
Renal failure	GB60-GB6Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

375.5

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H25N3O2
IUPAC Name: (E)-1-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)prop-2-en-1-one
Canonical SMILES: C1CCN([C@H](C1)CCO)C(=O)/C=C/C2=C3C=CC=CN3N=C2C4=CC=CC=C4
InChI: InChI=1S/C23H25N3O2/c27-17-14-19-10-4-6-15-25(19)22(28)13-12-20-21-11-5-7-16-26(21)24-23(20)18-8-2-1-3-9-18/h1-3,5,7-9,11-13,16,19,27H,4,6,10,14-15,17H2/b13-12+/t19-/m1/s1
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N

Cross-matching ID

PubChem CID: 6439091
CAS Number: 121524-18-3
TTD ID: D01VPK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Modulator	[2]

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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: 5606).
2	Cardiovascular and renal effects of blocking A1 adenosine receptors. J Cardiovasc Pharmacol. 1993 May;21(5):822-8.