Details of the Drug

General Information of Drug (ID: DMS87T9)

Drug Name

FK-838

Synonyms

FK-838; FK 838; 131185-37-0; CHEMBL292917; 6-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-1(6H)-pyridazinebutyric acid; 6-Oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-1(6H)-pyridazineboutanoic acid; C21H18N4O3; 1(6H)-Pyridazinebutanoic acid, 6-oxo-3-(2-phenylpyrazolo(1,5-a)pyridin-3-yl)-; 1(6H)-Pyridazinebutanoicacid, 6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-; FKJPZJACCBMNKZ-UHFFFAOYSA-N; AC1MHZMV; ACMC-20mtz5; SCHEMBL2641189; CTK0H8748; DTXSID60156936; BDBM50079654; AKOS030617923; LS-172794; L004106

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	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)

374.4

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C21H18N4O3
IUPAC Name: 4-[6-oxo-3-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)pyridazin-1-yl]butanoic acid
Canonical SMILES: C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=NN(C(=O)C=C4)CCCC(=O)O
InChI: InChI=1S/C21H18N4O3/c26-18-12-11-16(22-25(18)14-6-10-19(27)28)20-17-9-4-5-13-24(17)23-21(20)15-7-2-1-3-8-15/h1-5,7-9,11-13H,6,10,14H2,(H,27,28)
InChIKey: FKJPZJACCBMNKZ-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 3035594
CAS Number: 131185-37-0
TTD ID: D0EK6D

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	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005145)
2	An orally active adenosine A1 receptor antagonist, FK838, increases renal excretion and maintains glomerular filtration rate in furosemide-resistan... Br J Pharmacol. 2003 Aug;139(8):1383-8.