Products for Research Use Only
RegisterLogin

CH5138303

CAT: 0804-HY-100555-02Size: 5 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0804-HY-100555-02Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
CH5138303 is a potent and orally active Hsp90 inhibitor. CH5138303 shows high binding affinity for N-terminal Hsp90α, with Kd of 0.52 nM. CH5138303 shows potent anti-proliferative activity against human cancer cell lines (HCT116 and NCI-N87), with IC50 values of 0.098 and 0.066 μM, respectively. CH5138303 shows high oral bioavailability in mice (F=44.0%) . CH5138303 shows potent antitumor efficacy in a human NCI-N87 gastric cancer xenograft model[1][2].
CAS Number
959763-06-5
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
HSP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/ch5138303.html
Purity
99.05
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(N)CCCSC1=NC(N)=NC(C2=C(Cl)C=C3C4=C2C=CC=C4COC3)=N1
Molecular Formula
C19H18ClN5O2S
Molecular Weight
415.90
Precautions
H302, H315, H319, H335
References & Citations
[1]Atsushi Suda, et al. Design and synthesis of 2-amino-6- (1H,3H-benzo[de]isochromen-6-yl) -1,3,5-triazines as novel Hsp90 inhibitors. Bioorganic & Medicinal Chemistry. 15 January 2014;22 (2) :892-905.|[2]Yuan R, et al. Effects of Hsp90 Inhibitor Ganetespib on Inhibition of Azole-Resistant Candida albicans. Front Microbiol. 2021 May 20;12:680382.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
HSP90

Chemical Information

4-{[4-Amino-6-(5-Chloro-1h,3h-Benzo[de]isochromen-6-Yl)-1,3,5-Triazin-2-Yl]sulfanyl}butanamide
CAS Number959763-06-5
PubChem CID25066238
IUPAC Name4-[[4-amino-6-(7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)-1,3,5-triazin-2-yl]sulfanyl]butanamide
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.9
XLogP2.4
Topological Polar Surface Area142
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity558
SMILES
C1C2=C3C(=CC(=C(C3=CC=C2)C4=NC(=NC(=N4)SCCCC(=O)N)N)Cl)CO1
InChI
InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)
InChIKey
VIGHQZSTZWNWFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-{[4-Amino-6-(5-Chloro-1h,3h-Benzo[de]isochromen-6-Yl)-1,3,5-Triazin-2-Yl]sulfanyl}butanamide
CAS: 959763-06-5
CID: 25066238
Formula: C19H18ClN5O2S
MW: 415.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.9
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass415.0869737
Monoisotopic Mass415.0869737
Topological Polar Surface Area142 Ų
Heavy Atom Count28
Formal Charge0
Complexity558
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
B4571-1CH5138303
A14282-50CH5138303 50mg
A14282-5CH5138303 5mg
A14282-25CH5138303 25mg
A14282-10CH5138303 10mg
A14282-2CH5138303 2mg
A14282-1CH5138303 1mg
A14282-10mM-DCH5138303 10mM * 1mL in DMSO

Popular Products