UCSF

ZINC03915645

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 18th, 2005 21 No

Popular Name: Levosimendan Levosimendan

Find On: PubMed — Wikipedia — Google

CAS Numbers: 131741-08-7 , 141505-33-1

Other Names:

((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile

((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile; (-)-OR-1259; (R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono) propanedintrile; (R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)pheny

((4-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile; C14H12N6O; LS-172805; Levosimendan; Mesoxalonitrile (+-)-(p-(1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazone; OR 1259; OR-1259; OR-1855; Propanedinitr

(-)-OR-1259

(R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono) propanedintrile

(R)-((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile

({4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)propanedintrile

dan

141505-33-1

141505-33-1; D04720; Levosimendan (USAN/INN); Simdax (TN)

2-[[4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile

AC-1752

AC1MHWDS

CHEBI:50567

CID3033825

D04720

DAP000797

DB00922

Levosimedan

Levosimendan (INN

Levosimendan (USAN/INN)

Levosimendan [INN]

levosimendan; levosimendanum

levosimendanum

LS-120045

Mesoxalonitrile (-)-(p((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazone

Mesoxalonitrile (p-((R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-pyridazinyl)phenyl)hydrazone

MFCD00867135

MolPort-003-848-382

N/A

SBB066085

Simdax

Simdax (TN)

Simendan

Simendan (INN)

TL8000754

USAN)

ZINC03915645

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.67 0.14 -12.25 2 7 0 113 280.291 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.81e-02 g/l DrugBank-approved
Target Calcium Channel Selleck Chemicals
Patent Database Links EP1579862; EP1676573; EP1908469 ChEBI
Target Others Selleck Chemicals
Therapy vasodilator SMDC Pharmakon

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PDE3A-1-E Phosphodiesterase 3A (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
PDE3B-1-E Phosphodiesterase 3B (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 8 0.54 Binding ≤ 1μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 8 0.54 Binding ≤ 1μM
PDE3A_HUMAN Q14432 Phosphodiesterase 3A, Human 1500 0.39 Binding ≤ 10μM
PDE3B_HUMAN Q13370 Phosphodiesterase 3B, Human 1500 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
cGMP effects
G alpha (s) signalling events
PDE3B signalling

Analogs ( Draw Identity 99% 90% 80% 70% )