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17β-HSD5 inhibitor 3

CAT: 0931-T88536-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88536-01Size:25 mg
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CAS Number
948581-46-2
Target
Dehydrogenase
Related Pathways
Metabolism
Bioactivity
17β-HSD5 inhibitor 3 (Compound 31) is an orally effective inhibitor of 17β-HSD5, exhibiting an IC50 of 69 nM.
Smiles
O=C(O)C1=CN(C=2C(Cl)=CC=CC12)S(=O)(=O)C3=CC=C(Br)C=C3
Molecular Formula
C15H9BrClNO4S
Molecular Weight
414.66
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

17|A-HSD5 inhibitor 3
CAS Number948581-46-2
PubChem CID23651245
IUPAC Name1-(4-bromophenyl)sulfonyl-7-chloroindole-3-carboxylic acid
Molecular FormulaC15H9BrClNO4S
Molecular Weight414.7
XLogP4.1
Topological Polar Surface Area84.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count23
Formal Charge0
Complexity558
SMILES
C1=CC2=C(C(=C1)Cl)N(C=C2C(=O)O)S(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C15H9BrClNO4S/c16-9-4-6-10(7-5-9)23(21,22)18-8-12(15(19)20)11-2-1-3-13(17)14(11)18/h1-8H,(H,19,20)
InChIKey
LWBGUAZQGJQGHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 17|A-HSD5 inhibitor 3
CAS: 948581-46-2
CID: 23651245
Formula: C15H9BrClNO4S
MW: 414.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.7
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass412.91242
Monoisotopic Mass412.91242
Topological Polar Surface Area84.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity558
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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