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S63845

CAT: 1568-C13384-02Size: 10 mM / 1 mLDry Ice: YesHazardous: No
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CAT#:1568-C13384-02Size:10 mM / 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799633-27-4
SKU
C13384-1mg
Target
Bcl-2
Applications
Apoptosis
Smiles
CC1=C (C=CC (=C1Cl) OCCN2CCN (CC2) C) C3=C (SC4=NC=NC (=C34) OC (CC5=CC=CC=C5OCC6=CC=NN6CC (F) (F) F) C (=O) O) C7=CC=C (O7) F
Molecular Formula
C39H37ClF4N6O6S
Additionnal Information
S63845 is a new, selective MCL-1 inhibitor with the Kd value of 0.19 nM and has no discernible binding to the other BCL-2 members, BCL-2 or BCL-XL.
Storage Conditions
2 years -80 in solvent

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

Alternative Products

CatalogName
A8737-1S63845
A18356-25S63845 25mg
A18356-50S63845 50mg
A18356-5S63845 5mg
A18356-1S63845 1mg
A18356-100S63845 100mg
A18356-10S63845 10mg
GTR19269018-01(S, R) -S63845
HY-100741C-01(R, R) -S63845

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