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BAY 1003803

CAT: 0804-HY-145351-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-145351-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BAY 1003803 is a glucocorticoid receptor agonist for the topical research of psoriasis or severe atopic dermatitis.
CAS Number
1152781-51-5
UNSPSC
12352005
Hazard Statement
H361, H372
Target
Glucocorticoid Receptor
Type
Reference compound
Related Pathways
Immunology/Inflammation; Vitamin D Related/Nuclear Receptor
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/bay-1003803.html
Purity
99.85
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
FC1=CC(N[C@@H](C2=C(C(F)=C(C=C2)OC)Cl)[C@](C(F)(F)F)(O)COC)=C3C(NC(C=C3)=O)=C1
Molecular Formula
C21H18ClF5N2O4
Molecular Weight
492.82
Precautions
H361, H372
References & Citations
[1]Berger M, et al. Discovery of the potent non-steroidal glucocorticoid receptor modulator BAY 1003803 as clinical candidate. Bioorg Med Chem Lett. 2020 Aug 15;30 (16) :127298.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5-((3,3,3-trifluoro-2-hydroxy-1-arylpropyl)amino)-1H-quinolin-2-ones
CAS Number1152781-51-5
PubChem CID42623434
IUPAC Name5-[[(1S,2S)-1-(2-chloro-3-fluoro-4-methoxyphenyl)-3,3,3-trifluoro-2-hydroxy-2-(methoxymethyl)propyl]amino]-7-fluoro-1H-quinolin-2-one
Molecular FormulaC21H18ClF5N2O4
Molecular Weight492.8
XLogP3.8
Topological Polar Surface Area79.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity729
SMILES
COC[C@@]([C@H](C1=C(C(=C(C=C1)OC)F)Cl)NC2=CC(=CC3=C2C=CC(=O)N3)F)(C(F)(F)F)O
InChI
InChI=1S/C21H18ClF5N2O4/c1-32-9-20(31,21(25,26)27)19(12-3-5-15(33-2)18(24)17(12)22)29-14-8-10(23)7-13-11(14)4-6-16(30)28-13/h3-8,19,29,31H,9H2,1-2H3,(H,28,30)/t19-,20+/m0/s1
InChIKey
GVVXAENDJXFVQE-VQTJNVASSA-N
Chemical Structure
2D Structure
2D structure of 5-((3,3,3-trifluoro-2-hydroxy-1-arylpropyl)amino)-1H-quinolin-2-ones
CAS: 1152781-51-5
CID: 42623434
Formula: C21H18ClF5N2O4
MW: 492.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight492.8
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass492.0875256
Monoisotopic Mass492.0875256
Topological Polar Surface Area79.8 Ų
Heavy Atom Count33
Formal Charge0
Complexity729
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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