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APC-3316 tosylate

CAT: 0931-T69183-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T69183-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
502960-91-0
Target
Others, Virus Protease, Cytochromes P450, Parasite, Cysteine Protease, SARS-CoV, CCR
Related Pathways
Others, Immunology/Inflammation, Proteases/Proteasome, GPCR/G Protein, Metabolism, Microbiology/Virology
Bioactivity
APC-3316 tosylate is a vinyl sulfone cysteine protease inhibitor and selective CCR4 antagonist.
Smiles
S(=O)(=O)(O)C1=CC=C(C)C=C1.[C@H](CC1=CC=CC=C1)(C(N[C@@H](CCC2=CC=CC=C2)/C=C/S(=O)(=O)C3=CC=CC=C3)=O)NC(=O)N4CCN(C)CC4
Molecular Formula
C39H46N4O7S2
Molecular Weight
746.94
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

APC-3316 tosylate
CAS Number502960-91-0
PubChem CID72941828
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide;4-methylbenzenesulfonic acid
Molecular FormulaC39H46N4O7S2
Molecular Weight746.9
Topological Polar Surface Area170
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Heavy Atom Count52
Formal Charge0
Complexity1150
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C32H38N4O4S.C7H8O3S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29;1-6-2-4-7(5-3-6)11(8,9)10/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38);2-5H,1H3,(H,8,9,10)/b24-19+;/t28-,30-;/m0./s1
InChIKey
ASUKMBNQFXCWPX-WJFVNNBYSA-N
Chemical Structure
2D Structure
2D structure of APC-3316 tosylate
CAS: 502960-91-0
CID: 72941828
Formula: C39H46N4O7S2
MW: 746.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight746.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count12
Exact Mass746.28079217
Monoisotopic Mass746.28079217
Topological Polar Surface Area170 Ų
Heavy Atom Count52
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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