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SR 2595

CAT: 0931-T22154-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T22154-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1415252-61-7
Target
Others, PPAR
Related Pathways
Metabolism, DNA Damage/DNA Repair, Others
Bioactivity
SR2595 is an inverse agonist of the nuclear receptor PPARγ with an IC50 of 30 nM [1].
Smiles
C(N1C=2C(=CC(C(N[C@@H](C)C3=CC=C(C(C)(C)C)C=C3)=O)=CC2)C(C)=C1C)C4=CC=C(C=C4)C5=C(C(O)=O)C=CC=C5
Molecular Formula
C37H38N2O3
Molecular Weight
558.71
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CAS Number1415252-61-7
PubChem CID53389250
IUPAC Name2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
Molecular FormulaC37H38N2O3
Molecular Weight558.7
XLogP8.4
Topological Polar Surface Area71.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count42
Formal Charge0
Complexity912
SMILES
CC1=C(N(C2=C1C=C(C=C2)C(=O)N[C@@H](C)C3=CC=C(C=C3)C(C)(C)C)CC4=CC=C(C=C4)C5=CC=CC=C5C(=O)O)C
InChI
InChI=1S/C37H38N2O3/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1
InChIKey
WKDKAVKAQXVFJV-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of 2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CAS: 1415252-61-7
CID: 53389250
Formula: C37H38N2O3
MW: 558.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.7
XLogP38.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass558.28824308
Monoisotopic Mass558.28824308
Topological Polar Surface Area71.3 Ų
Heavy Atom Count42
Formal Charge0
Complexity912
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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