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PF-4693627

CAT: 0804-HY-125415-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-125415-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
PF-4693627 is a potent, selective and orally bioavailable microsomal prostaglandin E synthase-1 (mPGES-1) inhibitor (IC50=3 nM) for the treatment of inflammation caused by osteoarthritis (OA) and rheumatoid arthritis (RA) [1].
CAS Number
1312815-93-2
UNSPSC
12352005
Target
PGE synthase
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/pf-4693627.html
Purity
99.63
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1CCN(C2=NC3=CC(Cl)=C(C4=CC=C(Cl)C=C4)C=C3O2)CC1)N[C@@H]5C[C@@H](CO)CCC5
Molecular Formula
C26H29Cl2N3O3
Molecular Weight
502.43
References & Citations
[1]Arhancet GB, et al. Discovery and SAR of PF-4693627, a potent, selective and orally bioavailable mPGES-1 inhibitor for the potential treatment of inflammation. Bioorg Med Chem Lett. 2013 Feb 15;23 (4) :1114-9.
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

1-[5-Chloro-6-(4-chlorophenyl)-1,3-benzoxazol-2-YL]-N-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]piperidine-4-carboxamide
CAS Number1312815-93-2
PubChem CID53252516
IUPAC Name1-[5-chloro-6-(4-chlorophenyl)-1,3-benzoxazol-2-yl]-N-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]piperidine-4-carboxamide
Molecular FormulaC26H29Cl2N3O3
Molecular Weight502.4
XLogP5.7
Topological Polar Surface Area78.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity684
SMILES
C1C[C@@H](C[C@H](C1)NC(=O)C2CCN(CC2)C3=NC4=C(O3)C=C(C(=C4)Cl)C5=CC=C(C=C5)Cl)CO
InChI
InChI=1S/C26H29Cl2N3O3/c27-19-6-4-17(5-7-19)21-13-24-23(14-22(21)28)30-26(34-24)31-10-8-18(9-11-31)25(33)29-20-3-1-2-16(12-20)15-32/h4-7,13-14,16,18,20,32H,1-3,8-12,15H2,(H,29,33)/t16-,20-/m0/s1
InChIKey
CPDNPVKDQXLYHO-JXFKEZNVSA-N
Chemical Structure
2D Structure
2D structure of 1-[5-Chloro-6-(4-chlorophenyl)-1,3-benzoxazol-2-YL]-N-[(1S,3S)-3-(hydroxymethyl)cyclohexyl]piperidine-4-carboxamide
CAS: 1312815-93-2
CID: 53252516
Formula: C26H29Cl2N3O3
MW: 502.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.4
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass501.1585972
Monoisotopic Mass501.1585972
Topological Polar Surface Area78.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity684
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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