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PFI-3

CAT: 1568-C12598-03Size: 25 mgDry Ice: YesHazardous: No
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CAT#:1568-C12598-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1819363-80-8
SKU
C12598-5mg
Target
Epigenetic Reader Domain
Applications
Epigenetics
Smiles
C1C2CN (C1CN2C3=CC=CC=N3) C=CC (=O) C4=CC=CC=C4O
Molecular Formula
C19H19N3O2
Additionnal Information
PFI-3 is a selective chemical probe for SMARCA bromodomains, including SMARCA2, SMARCA4 and PB1 (5) bromodomains.
Storage Conditions
2 years -80 in solvent

Chemical Information

Pfi-3

PFI-3 is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyridines, a member of phenols, an azabicycloalkane and an enone.

CAS Number1819363-80-8
PubChem CID78243717
IUPAC Name(E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-pyridin-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
Molecular FormulaC19H19N3O2
Molecular Weight321.4
XLogP3.3
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity495
SMILES
C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O
InChI
InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChIKey
INAICWLVUAKEPB-QSTFCLMHSA-N
Chemical Structure
2D Structure
2D structure of Pfi-3
CAS: 1819363-80-8
CID: 78243717
Formula: C19H19N3O2
MW: 321.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight321.4
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass321.147726857
Monoisotopic Mass321.147726857
Topological Polar Surface Area56.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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