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HSP90-IN-13

CAT: 0931-T63205-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T63205-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2446055-29-2
Target
Others, VEGFR, HSP, Apoptosis, EGFR, Topoisomerase
Related Pathways
Cytoskeletal Signaling, Metabolism, JAK/STAT signaling, Tyrosine Kinase/Adaptors, Others, DNA Damage/DNA Repair, Angiogenesis, Apoptosis
Bioactivity
HSP90-IN-13 (compound 5k) is a potent broad-spectrum inhibitor of HSP90 with an IC50 of 25.07 nM, exhibiting multitargeted activity against EGFR, VEGFR-2, and Topoisomerase-2. It blocks the MCF-7 cell cycle in the G2/M phase and induces apoptosis through a mitochondria-mediated pathway.
Smiles
C(N1C(SCC2=CN(N=N2)C3=CC(C(O)=O)=CC=C3)=NC=4C(C1=O)=CC(C)=CC4)C5=CC=CC=C5
Molecular Formula
C26H21N5O3S
Molecular Weight
483.54
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Hsp90-IN-13
CAS Number2446055-29-2
PubChem CID164516870
IUPAC Name3-[4-[(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]benzoic acid
Molecular FormulaC26H21N5O3S
Molecular Weight483.5
XLogP4.2
Topological Polar Surface Area126
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count35
Formal Charge0
Complexity804
SMILES
CC1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=CC=C3)SCC4=CN(N=N4)C5=CC=CC(=C5)C(=O)O
InChI
InChI=1S/C26H21N5O3S/c1-17-10-11-23-22(12-17)24(32)30(14-18-6-3-2-4-7-18)26(27-23)35-16-20-15-31(29-28-20)21-9-5-8-19(13-21)25(33)34/h2-13,15H,14,16H2,1H3,(H,33,34)
InChIKey
NSEFVZPTISOMAK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hsp90-IN-13
CAS: 2446055-29-2
CID: 164516870
Formula: C26H21N5O3S
MW: 483.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight483.5
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass483.13651072
Monoisotopic Mass483.13651072
Topological Polar Surface Area126 Ų
Heavy Atom Count35
Formal Charge0
Complexity804
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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HY-146228HSP90-IN-13
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