SIMENDAN

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NCATS

Details

Stereochemistry	RACEMIC
Molecular Formula	C14H12N6O
Molecular Weight	280.2847
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of SIMENDAN

Structure Search

SMILES

CC1CC(=O)NN=C1C2=CC=C(NN=C(C#N)C#N)C=C2

InChI

InChIKey=WHXMKTBCFHIYNQ-UHFFFAOYSA-N

InChI=1S/C14H12N6O/c1-9-6-13(21)19-20-14(9)10-2-4-11(5-3-10)17-18-12(7-15)8-16/h2-5,9,17H,6H2,1H3,(H,19,21)

HIDE SMILES / InChI

Molecular Formula	C14H12N6O
Molecular Weight	280.2847
Charge	0
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	0
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:19:46 UTC 2023` Edited by `admin` on `Sat Dec 16 16:19:46 UTC 2023`
Record UNII	349552KRHK
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

SIMENDAN

Official Name

English

PROPANEDINITRILE, ((4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZONO)-

Systematic Name

English

simendan [INN]

Common Name

English

2-(2-(4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)PROPANEDINITRILE

Systematic Name

English

MESOXALONITRILE (±)-(P-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZONE

Common Name

English

PROPANEDINITRILE, 2-(2-(4-(1,4,5,6-TETRAHYDRO-4-METHYL-6-OXO-3-PYRIDAZINYL)PHENYL)HYDRAZINYLIDENE)-

Systematic Name

English

Classification Tree Code System Code

NCI_THESAURUS

C78322

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

Code System Code Type Description

ChEMBL

CHEMBL313136

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

DRUG BANK

DB12286

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

EPA CompTox

DTXSID20861357

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

FDA UNII

349552KRHK

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

SMS_ID

100000083534

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

CAS

157968-98-4

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

SUPERSEDED

MESH

C076731

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

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INN

6898

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

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CAS

131741-08-7

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

PUBCHEM

60867

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

NCI_THESAURUS

C87689

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

EVMPD

SUB10525MIG

Created by admin on Sat Dec 16 16:19:46 UTC 2023 , Edited by admin on Sat Dec 16 16:19:46 UTC 2023

PRIMARY

Related Record Type Details


					C6T4514L4E

ENANTIOMER -> RACEMATE

Related Record Type Details


					349552KRHK

SIMENDAN

ACTIVE MOIETY