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Brepocitinib (PF-06700841)

CAT: 0957-S8804-100mgSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0957-S8804-100mgSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1883299-62-4
Synonyms
PF-841
Target
JAK
Applications
Angiogenesis
Smiles
CN1C=C (C=N1) NC2=NC=CC (=N2) N3CC4CCC (C3) N4C (=O) C5CC5 (F) F
Molecular Formula
C18H21F2N7O
Additionnal Information
Brepocitinib (PF-06700841, PF-841) is a potent inhibitor of Tyk2 and Jak1 with IC50s of 23 nM, 17 nM, 77 nM for Tyk2, Jak1 and Jak2 respectively. It has appropriate in-family selectivity against JAK2 and JAK3.
Storage Conditions
3 years -20°C powder

Chemical Information

Brepocitinib

PF-06700841 is under investigation in clinical trial NCT03236493 (Safety and Pharmacokinetic Study of PF-06700841 in Japanese Healthy Volunteers).

CAS Number1883299-62-4
PubChem CID118878093
IUPAC Name[(1S)-2,2-difluorocyclopropyl]-[(1R,5S)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Molecular FormulaC18H21F2N7O
Molecular Weight389.4
XLogP1.5
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity609
SMILES
CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
InChI
InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
InChIKey
BUWBRTXGQRBBHG-MJBXVCDLSA-N
Chemical Structure
2D Structure
2D structure of Brepocitinib
CAS: 1883299-62-4
CID: 118878093
Formula: C18H21F2N7O
MW: 389.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight389.4
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass389.17756464
Monoisotopic Mass389.17756464
Topological Polar Surface Area79.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
C13683-01Brepocitinib (PF-06700841)
A17176-50PF-06700841 (Brepocitinib) free base 50mg
A17176-5PF-06700841 (Brepocitinib) free base 5mg
A17176-1PF-06700841 (Brepocitinib) free base 1mg
A17176-500PF-06700841 (Brepocitinib) free base 500mg
A17176-100PF-06700841 (Brepocitinib) free base 100mg
A17176-25PF-06700841 (Brepocitinib) free base 25mg
A17176-200PF-06700841 (Brepocitinib) free base 200mg
A17176-10PF-06700841 (Brepocitinib) free base 10mg
A17176-10mM-DPF-06700841 (Brepocitinib) free base 10mM * 1mL in DMSO

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