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PF-5274857 hydrochloride

CAT: 0931-T35563Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T35563Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1613439-62-5
Target
Others, Smo
Related Pathways
Others, Stem Cells
Bioactivity
PF-5274857 hydrochloride is a potent, orally active, selective Smo antagonist (IC50=5.8 nM, Ki=4.6 nM) that is permeable through the blood-brain barrier. It has research potential in various tumors, including brain tumors and brain metastases driven by activated Hh pathways.
Smiles
Cl.Cc1cnc(c(C)c1)-c1cc(ncc1Cl)N1CCN(CC1)C(=O)CCS(C)(=O)=O
Molecular Formula
C20H26Cl2N4O3S
Molecular Weight
473.42
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PF-05274857 HCl
CAS Number1613439-62-5
PubChem CID90489027
IUPAC Name1-[4-[5-chloro-4-(3,5-dimethyl-2-pyridinyl)-2-pyridinyl]piperazin-1-yl]-3-methylsulfonylpropan-1-one;hydrochloride
Molecular FormulaC20H26Cl2N4O3S
Molecular Weight473.4
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity663
SMILES
CC1=CC(=C(N=C1)C2=CC(=NC=C2Cl)N3CCN(CC3)C(=O)CCS(=O)(=O)C)C.Cl
InChI
InChI=1S/C20H25ClN4O3S.ClH/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28;/h10-13H,4-9H2,1-3H3;1H
InChIKey
GULNFUQAVPTTQV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PF-05274857 HCl
CAS: 1613439-62-5
CID: 90489027
Formula: C20H26Cl2N4O3S
MW: 473.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight473.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass472.1102673
Monoisotopic Mass472.1102673
Topological Polar Surface Area91.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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