Details of the Drug

General Information of Drug (ID: DMSPBJ9)

Drug Name

Symakalim

Synonyms

EMD-57283

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 1	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

327.33

Logarithm of the Partition Coefficient (xlogp)

0.9

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C17H17N3O4
IUPAC Name: 3-hydroxy-2,2-dimethyl-4-(1-methyl-6-oxopyridazin-3-yl)oxy-3,4-dihydrochromene-6-carbonitrile
Canonical SMILES: CC1(C(C(C2=C(O1)C=CC(=C2)C#N)OC3=NN(C(=O)C=C3)C)O)C
InChI: InChI=1S/C17H17N3O4/c1-17(2)16(22)15(23-13-6-7-14(21)20(3)19-13)11-8-10(9-18)4-5-12(11)24-17/h4-8,15-16,22H,1-3H3
InChIKey: RIBYSHCVSQIIJE-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Potassium channel unspecific (KC)	TT1VOHK	NOUNIPROTAC	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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 800003464)
2	Synthesis and antihypertensive activity of 4-(diazabicyclo[4.1.0]-heptenyloxy)benzopyran derivatives and their analogues. Chem Pharm Bull (Tokyo). 1998 Apr;46(4):602-9.