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MHC02181

CAT: 0931-T86897-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T86897-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
460999-85-3
Target
PDE
Related Pathways
Metabolism
Bioactivity
MHC02181 is a powerful Autotaxin (ATX) inhibitor, exhibiting an IC50 of 9.41 μM [1].
Smiles
C(CSC=1OC(=NN1)C2=CC=CO2)(=O)N3C=4C(SC=5C3=CC=CC5)=CC=C(Cl)C4
Molecular Formula
C20H12ClN3O3S2
Molecular Weight
441.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(2-Chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CAS Number460999-85-3
PubChem CID1138473
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Molecular FormulaC20H12ClN3O3S2
Molecular Weight441.9
XLogP4.8
Topological Polar Surface Area123
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity603
SMILES
C1=CC=C2C(=C1)N(C3=C(S2)C=CC(=C3)Cl)C(=O)CSC4=NN=C(O4)C5=CC=CO5
InChI
InChI=1S/C20H12ClN3O3S2/c21-12-7-8-17-14(10-12)24(13-4-1-2-6-16(13)29-17)18(25)11-28-20-23-22-19(27-20)15-5-3-9-26-15/h1-10H,11H2
InChIKey
WURLUGOHHNWXHQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2-Chlorophenothiazin-10-yl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CAS: 460999-85-3
CID: 1138473
Formula: C20H12ClN3O3S2
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass441.0008613
Monoisotopic Mass441.0008613
Topological Polar Surface Area123 Ų
Heavy Atom Count29
Formal Charge0
Complexity603
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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