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1221186-52-2 |
CAS No: 1221186-52-2 Catalog No: AG01FGAQ MDL No:
Product Description
Catalog Number:
AG01FGAQ
CAS Number:
1221186-52-2
Molecular Formula:
C18H17N3O3S2
Molecular Weight:
387.4759
IUPAC Name:
10-[(3-methoxyphenyl)methyl]-7-methyl-4-methylsulfinyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
InChI:
InChI=1S/C18H17N3O3S2/c1-20-14-8-15(26(3)23)25-17(14)13-9-19-21(18(22)16(13)20)10-11-5-4-6-12(7-11)24-2/h4-9H,10H2,1-3H3
InChI Key:
MORBXZMIXGYQDB-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)Cn1ncc2c(c1=O)n(C)c1c2sc(c1)S(=O)C
Properties
Complexity:
617
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.071g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
387.472g/mol
Monoisotopic Mass:
387.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| 2-Oxo-N-aryl-1,2,3,4-tetrahydroquinoline-6-sulfonamides as activators of the tumor cell specific M2 isoform of pyruvate kinase. | Bioorganic & medicinal chemistry letters 20111101 |
| Evaluation of thieno[3,2-b]pyrrole[3,2-d]pyridazinones as activators of the tumor cell specific M2 isoform of pyruvate kinase. | Bioorganic & medicinal chemistry letters 20100601 |
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