Basic information
- CAS
57645-05-3- Standard SMILES
COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1- InChIKey
AUDFHJLSHQWFQQ-SFHVURJKSA-N- Molecular formula
- C22H21ClN2O6
- Average molar mass
- 444.9 g/mol
- Monoisotopic mass
- 444.1088141
Names & identifiers
- Preferred name
- Sermetacin
- IUPAC
- (2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
- English name
- sermetacin
- Molecular formula
- C22H21ClN2O6
- Molecular weight
- 444.869
Names & synonyms
Sermetacin57645-05-3SermetacinaSermetacineSH G 318 AB(2S)-2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acidSH-G-318-AB04O7H69C4BSermetacinumSermetacin (USAN/INN)Sermetacin [USAN:INN]Sermetacine [INN-French]
Show more names
SH G-318ABsermetacin USP/EP/BPN-[[1-(4-Chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl]-L-serineL-Serine, N-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl]-
Sermetacinum [INN-Latin]SH-G 318ABSermetacina [INN-Spanish]UNII-04O7H69C4BSHG 318 ABTVX 3158EINECS 260-873-0SERMETACIN [INN]
Database identifiers
- CAS
57645-05-3- PubChem CID
- 65469
- DTXSID
DTXSID10206334- ChEMBL
CHEMBL2107045- UNII
- 04O7H69C4B
- EC Number
- 260-873-0
- Nikkaji
- J14.534C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 668
Physicochemical properties
- Boiling point
- 688.6 · 688.6±55.0 °C(Predicted)
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- pka
- 3.14 · 3.14±0.10(Predicted)
- FDA UNII
- 4 O7H69C4B · 04O7H69C4B
Chemistry & industry
Applications
UsesAnti-inflammatory.
Suppliers5 total
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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