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PMX 464

CAT: 0931-T23166-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T23166-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
485842-97-5
Target
Others
Related Pathways
Others
Bioactivity
Inhibitor of the thioredoxin-thioredoxin reductase (Trx-TrxR) system
Smiles
OC1(C2=NC=3C(S2)=CC=CC3)C=CC(=O)C=C1
Molecular Formula
C13H9NO2S
Molecular Weight
243.28
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

AW-464

an antineoplastic agent; structure in first source

CAS Number485842-97-5
PubChem CID482697
IUPAC Name4-(1,3-benzothiazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one
Molecular FormulaC13H9NO2S
Molecular Weight243.28
XLogP2
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count17
Formal Charge0
Complexity375
SMILES
C1=CC=C2C(=C1)N=C(S2)C3(C=CC(=O)C=C3)O
InChI
InChI=1S/C13H9NO2S/c15-9-5-7-13(16,8-6-9)12-14-10-3-1-2-4-11(10)17-12/h1-8,16H
InChIKey
SDYBYKXWYDVVKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of AW-464
CAS: 485842-97-5
CID: 482697
Formula: C13H9NO2S
MW: 243.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight243.28
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass243.03539970
Monoisotopic Mass243.03539970
Topological Polar Surface Area78.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity375
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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