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Compound 23

CAT: 0013-GTR19155792-03Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19155792-03Size:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Compound 23 selectively induces degradation of BRAF-V600E but not wildtype BRAF.
CAS Number
2417296-84-3
Field of Research
Pharmacology & Drug Discovery
Purity
>98% (HPLC)
Solubility
DMSO:10 mM
Smiles
CCCS (=O) (NC1=CC=C (F) C (N2C=C (C3=CN=CN=C3) C4=NC (N (C5CCN (C (CCOCCOCCOCCNC6=CC=CC (C (N7C (CC8) C (NC8=O) =O) =O) =C6C7=O) =O) CC5) C) =CC=C42) =C1F) =O
Molecular Formula
C48H54F2N10O10S
Molecular Weight
1001.07
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

PROTAC BRAF-V600E degrader-1
CAS Number2417296-84-3
PubChem CID146161288
IUPAC NameN-[3-[5-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
Molecular FormulaC48H54F2N10O10S
Molecular Weight1001.1
XLogP3.1
Topological Polar Surface Area245
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count22
Heavy Atom Count71
Formal Charge0
Complexity1950
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)N2C=C(C3=C2C=CC(=N3)N(C)C4CCN(CC4)C(=O)CCOCCOCCOCCNC5=CC=CC6=C5C(=O)N(C6=O)C7CCC(=O)NC7=O)C8=CN=CN=C8)F
InChI
InChI=1S/C48H54F2N10O10S/c1-3-25-71(66,67)56-36-8-7-34(49)45(43(36)50)59-28-33(30-26-51-29-52-27-30)44-37(59)9-11-39(54-44)57(2)31-13-17-58(18-14-31)41(62)15-19-68-21-23-70-24-22-69-20-16-53-35-6-4-5-32-42(35)48(65)60(47(32)64)38-10-12-40(61)55-46(38)63/h4-9,11,26-29,31,38,53,56H,3,10,12-25H2,1-2H3,(H,55,61,63)
InChIKey
FMUGAZVOOIUFAT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PROTAC BRAF-V600E degrader-1
CAS: 2417296-84-3
CID: 146161288
Formula: C48H54F2N10O10S
MW: 1001.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1001.1
XLogP33.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count18
Rotatable Bond Count22
Exact Mass1000.37131546
Monoisotopic Mass1000.37131546
Topological Polar Surface Area245 Ų
Heavy Atom Count71
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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