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AG311

CAT: 0931-T26573-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T26573-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1126602-42-3
Target
Others, Necroptosis
Related Pathways
Others, Apoptosis
Bioactivity
AG311 is an inhibitor of complex I and hypoxia-induced HIF-1α stabilization. In vitro, AG311 induces rapid necrosis in numerous cancer cell lines. Within minutes, exposure to AG311 also results in mitochondrial depolarization, superoxide production, and increased intracellular calcium levels.
Smiles
S(C1=C2C=3C(NC2=CC=C1)=NC(N)=NC3N)C4=CC=C(C)C=C4
Molecular Formula
C17H15N5S
Molecular Weight
321.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

5-((4-methylphenyl)thio)-9H-pyrimido(4,5-b)indole-2,4-diamine

has both antineoplastic and antimetastatic activities; structure in first source

CAS Number1126602-42-3
PubChem CID25218207
IUPAC Name5-(4-methylphenyl)sulfanyl-9H-pyrimido[4,5-b]indole-2,4-diamine
Molecular FormulaC17H15N5S
Molecular Weight321.4
XLogP3.7
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity414
SMILES
CC1=CC=C(C=C1)SC2=CC=CC3=C2C4=C(N=C(N=C4N3)N)N
InChI
InChI=1S/C17H15N5S/c1-9-5-7-10(8-6-9)23-12-4-2-3-11-13(12)14-15(18)21-17(19)22-16(14)20-11/h2-8H,1H3,(H5,18,19,20,21,22)
InChIKey
IMNBYLUXBBXZIY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-((4-methylphenyl)thio)-9H-pyrimido(4,5-b)indole-2,4-diamine
CAS: 1126602-42-3
CID: 25218207
Formula: C17H15N5S
MW: 321.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.4
XLogP33.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass321.10481667
Monoisotopic Mass321.10481667
Topological Polar Surface Area119 Ų
Heavy Atom Count23
Formal Charge0
Complexity414
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

Alternative Products

CatalogName
MBS5776301AG311

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