Title: 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase AKR1C3.
Chemical Name:
3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
CAS Number:
926230-39-9
Molecular Formula:
C14H13NO4S2
Molecular Weight:
323.3873
MDL Number:
MFCD09050829
SMILES:
OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)ccs2
Properties
Complexity:
502
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Rotatable Bond Count:
3
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
Title: 3-(3,4-Dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic Acids: highly potent and selective inhibitors of the type 5 17-β-hydroxysteroid dehydrogenase AKR1C3.