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Hsp90-IN-38

CAT: 0804-HY-170895Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-170895Size:1 Each
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Description
Hsp90-IN-38 (compound 20m) is a HSP90 (heat shock protein) inhibitor. Hsp90-IN-38 exhibits strong HSP90 binding affinity with a Kd of 87 nM. Hsp90-IN-38 inhibits ATPase with an IC50 of 0.13 μM. Hsp90-IN-38 inhibits HCT116, MCF-7, SKBr3, K562 and A549 cells with IC50s of 0.187, 0.072, 0.105, 0.403 and 031 μM, respectively[1].
CAS Number
3065556-04-6
UNSPSC
12352005
Target
HSP; Na+/K+ ATPase
Related Pathways
Cell Cycle/DNA Damage; Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Smiles
O=C([C@@H]1N(C(C2=CC(C3CC3)=C(O)C=C2O)=O)C[C@@H](C4=CC=CC=C4)C1)NCCCN5CCOCC5
Molecular Formula
C28H35N3O5
Molecular Weight
493.59
References & Citations
[1]Zhang C, et al. Design, Synthesis, and Biological Evaluation of Chiral-Proline Derivatives as Novel HSP90 Inhibitors. ACS Med Chem Lett. 2025 Jan 22;16 (2) :301-310.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HSP90

Chemical Information

Hsp90-IN-38
CAS Number3065556-04-6
PubChem CID173640856
IUPAC Name(2R,4R)-1-(5-cyclopropyl-2,4-dihydroxybenzoyl)-N-(3-morpholin-4-ylpropyl)-4-phenylpyrrolidine-2-carboxamide
Molecular FormulaC28H35N3O5
Molecular Weight493.6
XLogP3.4
Topological Polar Surface Area102
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity749
SMILES
C1CC1C2=CC(=C(C=C2O)O)C(=O)N3C[C@H](C[C@@H]3C(=O)NCCCN4CCOCC4)C5=CC=CC=C5
InChI
InChI=1S/C28H35N3O5/c32-25-17-26(33)23(16-22(25)20-7-8-20)28(35)31-18-21(19-5-2-1-3-6-19)15-24(31)27(34)29-9-4-10-30-11-13-36-14-12-30/h1-3,5-6,16-17,20-21,24,32-33H,4,7-15,18H2,(H,29,34)/t21-,24+/m0/s1
InChIKey
XCXDMGICEJTIPU-XUZZJYLKSA-N
Chemical Structure
2D Structure
2D structure of Hsp90-IN-38
CAS: 3065556-04-6
CID: 173640856
Formula: C28H35N3O5
MW: 493.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight493.6
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass493.25767123
Monoisotopic Mass493.25767123
Topological Polar Surface Area102 Ų
Heavy Atom Count36
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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