MS-247
Basic information
- CAS
191788-37-1- Standard SMILES
Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cn1cc(NC(=O)CC[S+](C)C)cc1-c1nc2ccc(C(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc2[nH]1- InChIKey
FGDAMRJAQQORJV-UHFFFAOYSA-N- Molecular formula
- C42H48Cl2N6O8S3
- Average molar mass
- 932 g/mol
- Monoisotopic mass
- 930.2072814
Overview
MS-247 is a synthetic compound that binds to the DNA minor groove and cause anti tumor activity. (NCI)
Names & identifiers
- Preferred name
- MS-247
- IUPAC
- [3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
Names & synonyms
MS-2479UKU035ZD1191788-37-1Sulfonium, (3-((5-(5-(((4-(bis(2-chloroethyl)amino)phenyl)amino)carbonyl)-1H-benzimidazol-2-yl)-1-methyl-1H-pyrrol-3-yl)amino)-3-oxopropyl)dimethyl-, salt with 4-Methylbenzenesulfonic acid (1:1), Mono(4-methylbenzenesulfonate)Sulfonium, (3-((5-(6-(((4-(bis(2-chloroethyl)amino)phenyl)amino)carbonyl)-1H-benzimidazol-2-yl)-1-methyl-1H-pyrrol-3-yl)amino)-3-oxopropyl)dimethyl-, 4-methylbenzenesulfonate, 4-methylbenzenesulfonate (1:1:1)RefChem:159931MS247MS 247UNII-9UKU035ZD1CHEMBL1956190SCHEMBL29394957[3-[[5-[6-[[4-[bis(2-chloroethyl)amino]phenyl]carbamoyl]-1H-benzimidazol-2-yl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-dimethylsulfanium;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid
Database identifiers
- CAS
191788-37-1- PubChem CID
- 9854423
- ChEMBL
CHEMBL1956190- UNII
- 9UKU035ZD1
Properties
Computed structural properties
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,200
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Related reactions
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Compound notes
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