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PF-04634817 succinate

CAT: 0931-T12419-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12419-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2140301-98-8
Target
CCR, COX
Related Pathways
Microbiology/Virology, Neuroscience, Immunology/Inflammation, GPCR/G Protein
Bioactivity
PF-0463481 succinate is a potent and orally active dual antagonist of CCR2/CCR5, exhibiting comparable human and rodent CCR2 potency with an IC50 of 20.8 nM.
Smiles
C(CC(O)=O)C(O)=O.C(=O)([C@]1(C(C)C)C[C@H](N[C@@H]2[C@H](OC)COCC2)CC1)N3[C@@H]4CN([C@H](C3)C4)C=5C=C(C(F)(F)F)N=CN5
Molecular Formula
C29H42F3N5O7
Molecular Weight
629.67
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pf-04634817 succinate
CAS Number2140301-98-8
PubChem CID121596583
IUPAC Namebutanedioic acid;[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
Molecular FormulaC29H42F3N5O7
Molecular Weight629.7
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Heavy Atom Count44
Formal Charge0
Complexity894
SMILES
CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3C[C@@H]4C[C@H]3CN4C5=NC=NC(=C5)C(F)(F)F.C(CC(=O)O)C(=O)O
InChI
InChI=1S/C25H36F3N5O3.C4H6O4/c1-15(2)24(6-4-16(10-24)31-19-5-7-36-13-20(19)35-3)23(34)33-12-17-8-18(33)11-32(17)22-9-21(25(26,27)28)29-14-30-22;5-3(6)1-2-4(7)8/h9,14-20,31H,4-8,10-13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/t16-,17+,18+,19+,20-,24+;/m1./s1
InChIKey
WRPPUEHVLSHXJG-HTQYHTRRSA-N
Chemical Structure
2D Structure
2D structure of Pf-04634817 succinate
CAS: 2140301-98-8
CID: 121596583
Formula: C29H42F3N5O7
MW: 629.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight629.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count9
Exact Mass629.30363318
Monoisotopic Mass629.30363318
Topological Polar Surface Area154 Ų
Heavy Atom Count44
Formal Charge0
Complexity894
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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