ChemFOnt: Showing chemical card for OR-1855 (CFc000041290)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:14 UTC

Chemfont ID

CFc000041290

Molecule Identification

Common Name

OR-1855

Definition

531

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Levosimendan	HMDB
Simadax	HMDB
Dextrosimendan	HMDB
((4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl)hydrazono)propanedinitrile	HMDB
Simendan	HMDB

Chemical Formula

C₁₁H₁₃N₃O

Average Molecular Weight

203.2404

Monoisotopic Molecular Weight

203.105862053

IUPAC Name

(5R)-6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Traditional Name

(5R)-6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)NN=C1C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)/t7-/m1/s1

InChI Key

GDMRFHZLKNYRRO-SSDOTTSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Pyridazinone
Pyridazine
Amino acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060860)

Kidney (HMDB: HMDB0060860)
Liver (HMDB: HMDB0060860)

Biofluid or Excreta

Urine (HMDB: HMDB0060860)

Cellular substructure

Cytoplasm (HMDB: HMDB0060860)

Endogenous (HMDB: HMDB0060860)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.42	ALOGPS
logP	0.72	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	6.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.48 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	58.91 m³·mol⁻¹	ChemAxon
Polarizability	21.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available