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NXP800

CAT: 0804-HY-145927-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-145927-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
NXP800 (CCT361814) is a potent and orally active heat shock factor 1 (HSF1) pathway inhibitor. NXP800 has the potential for cancer research[1][2].
CAS Number
1693734-80-3
Product Name Alternative
CCT361814
UNSPSC
12352005
Target
HSP
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Metabolic Enzyme/Protease
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/nxp800.html
Purity
99.86
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=CC=C2OCCOC2=C1)NC3=CC=C(C(NC(C4=CC5=C(N=C(CN6CCN(CC6)CC)C=C5)C=C4)=O)=C3)F
Molecular Formula
C32H32FN5O4
Molecular Weight
569.63
References & Citations
[1]Keith Jones, et al. Fused 1,4-dihydrodioxin derivatives as inhibitors of heat shock transcription factor 1. WO2015049535A1.|[2]Pasqua AE, et al. HSF1 Pathway Inhibitor Clinical Candidate (CCT361814/NXP800) Developed from a Phenotypic Screen as a Potential Treatment for Refractory Ovarian Cancer and Other Malignancies. J Med Chem. 2023
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
HSF1

Chemical Information

N-(5-(2,3-dihydrobenzo(b)(1,4)dioxine-6-carboxamido)-2-fluorophenyl)-2-((4-ethylpiperazin-1-yl)methyl)quinoline-6-carboxamide
CAS Number1693734-80-3
PubChem CID117996795
IUPAC NameN-[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-fluorophenyl]-2-[(4-ethylpiperazin-1-yl)methyl]quinoline-6-carboxamide
Molecular FormulaC32H32FN5O4
Molecular Weight569.6
XLogP3.7
Topological Polar Surface Area96
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count42
Formal Charge0
Complexity919
SMILES
CCN1CCN(CC1)CC2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)NC(=O)C5=CC6=C(C=C5)OCCO6)F
InChI
InChI=1S/C32H32FN5O4/c1-2-37-11-13-38(14-12-37)20-25-6-3-21-17-22(4-9-27(21)34-25)32(40)36-28-19-24(7-8-26(28)33)35-31(39)23-5-10-29-30(18-23)42-16-15-41-29/h3-10,17-19H,2,11-16,20H2,1H3,(H,35,39)(H,36,40)
InChIKey
UBALMDIKIGDHJW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(5-(2,3-dihydrobenzo(b)(1,4)dioxine-6-carboxamido)-2-fluorophenyl)-2-((4-ethylpiperazin-1-yl)methyl)quinoline-6-carboxamide
CAS: 1693734-80-3
CID: 117996795
Formula: C32H32FN5O4
MW: 569.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight569.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass569.24383268
Monoisotopic Mass569.24383268
Topological Polar Surface Area96 Ų
Heavy Atom Count42
Formal Charge0
Complexity919
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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CatalogName
BA4177-25NXP800

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