Basic information
- CAS
147527-31-9- Standard SMILES
COc1ccc(C(=O)N2CCCc3cc(C4=NNC(=O)S[C@@H]4C)ccc32)cc1OC- InChIKey
IZLRMTJLQCLMKF-CYBMUJFWSA-N- Molecular formula
- C22H23N3O4S
- Average molar mass
- 425.5 g/mol
- Monoisotopic mass
- 425.1409274
Names & identifiers
- Preferred name
- 5-(1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl)-6-Methyl-3,6-Dihydro-(1,3,4)Thiadiazin-2-One
- IUPAC
- (6R)-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-one
- English name
- Quinoline, 6-(3,6-dihydro-6-methyl-2-oxo-2H-1,3,4-thiadiazin-5-yl)-1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydro-, ( )-
- Molecular formula
- C22H23N3O4S
- Molecular weight
- 425.50072
Names & synonyms
5-[1-(3,4-DIMETHOXY-BENZOYL)-1,2,3,4-TETRAHYDRO-QUINOLIN-6-YL]-6-METHYL-3,6-DIHYDRO-[1,3,4]THIADIAZIN-2-ONE(6R)-5-[1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one(6R)-5-(1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one5-(1-(3,4-Dimethoxy-Benzoyl)-1,2,3,4-Tetrahydro-Quinolin-6-Yl)-6-Methyl-3,6-Dihydro-(1,3,4)Thiadiazin-2-OneRefChem:528945emd57033147527-31-9EMD(6R)-5-[1-(3,4-dimethoxybenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-6-methyl-3,6-dihydro-1,3,4-thiadiazin-2-oneorb1702306GLXC-04641MFCD23134708
Show more names
Emd 57033( )Emd 57033(+)-EMD 57033Myosin ATPase Activator, EMD57003Quinoline, 6-(3,6-dihydro-6-methyl-2-oxo-2H-1,3,4-thiadiazin-5-yl)-1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydro-, ( )-
DB03944(R)-5-(1-(3,4-dimethoxybenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl)-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-onePD006621TS-08426NS00070719T25372Q27094805(+)-5-[1-(3,4-Dimethoxybenzoyl)-1,2,3,4-tetrahydro-6-quinolyl]-6-methyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 687
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 C · -20C
- solubility
- 50 mg/mL · DMSO: 50mg/mL
- form
- Off-white solid
- pka
- 10.54 · 10.54±0.60(Predicted)
- color
- White to off-white
- InChI
- 1S/C22H23N3O4S/c1-13-20(23-24-22(27)30-13)15-6-8-17-14(11-15)5-4-10-25(17)21(26)16-7-9-18(28-2)19(12-16)29-3/h6-9,11-13H,4-5,10H2,1-3H3,(H,24,27)
- InChIKey
- IZLRMTJLQCLMKF-UHFFFAOYSA-N
- FDA UNII
- 66 R347ATA · Q66R347ATA
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H319-H335-H373
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2STOT RE 2STOT SE 3
- Precautionary statements
- P260-P264-P270-P301+P312-P305+P351+P338-P314
Chemistry & industry
Applications
Uses(+)-EMD 57033 is a cardiac troponin C (cTnC) activator, is a dominant Ca2+ sensitizer. (+)-EMD 57033 binds the cardiac/slow skeletal troponin C isoform and exerts myocardial contractile promotion function[1].
Suppliers6 total
United Life Science020-82099279 18988968278 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
安徽今昱生物化工产品技术研发有限公司055167162561 13295518198 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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