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S63845

CAT: 0013-GTR19168519-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19168519-04Size:10 mg
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Description
S63845 is a potent and selective small molecule inhibitor of myeloid cell leukemia 1 (MCL1), exhibiting high-affinity binding with a Kd of 0.19 nM. It is a valuable research tool for studying MCL1-dependent apoptosis in cancer models, including in vitro cell-based assays and in vivo studies of hematological malignancies.
CAS Number
1799633-27-4
Product Name Alternative
Bcl-2 Family, Inhibitor, inhibit, MCL-1, S63845, S-63845, S 63845
Field of Research
Cell Biology
Purity
97.70% (May vary between batches)
Solubility
DMSO:33.33 mg/mL (40.19 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (2.41 mM)
Smiles
O=C (O) C (OC1=NC=NC=2SC (C=3OC (F) =CC3) =C (C=4C=CC (OCCN5CCN (C) CC5) =C (Cl) C4C) C12) CC=6C=CC=CC6OCC7=CC=NN7CC (F) (F) F
Molecular Formula
C39H37ClF4N6O6S
Molecular Weight
829.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

S63845

S63845 is a potent and selective myeloid cell leukemia 1 (MCL1) inhibitor with a Kd of 0.19 nM for human MCL1. S63845 is a small molecule that specifically binds with high affinity to the BH3-binding groove of MCL1. S63845 potently kills MCL1-dependent cancer cells, including multiple myeloma, leukaemia and lymphoma cells, by activating the BAX/BAK-dependent mitochondrial apoptotic pathway.

CAS Number1799633-27-4
PubChem CID122197581
IUPAC Name(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
Molecular FormulaC39H37ClF4N6O6S
Molecular Weight829.3
XLogP5.7
Topological Polar Surface Area156
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count57
Formal Charge0
Complexity1300
SMILES
CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F
InChI
InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
InChIKey
ZFBHXVOCZBPADE-SSEXGKCCSA-N
Chemical Structure
2D Structure
2D structure of S63845
CAS: 1799633-27-4
CID: 122197581
Formula: C39H37ClF4N6O6S
MW: 829.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight829.3
XLogP35.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass828.2119944
Monoisotopic Mass828.2119944
Topological Polar Surface Area156 Ų
Heavy Atom Count57
Formal Charge0
Complexity1300
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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A8737-1S63845
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