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A-1155463

CAT: 0931-T6748-06Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T6748-06Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1235034-55-5
Target
Bcl-2 Family
Related Pathways
Apoptosis
Purity
0.99
Bioactivity
A-1155463, a highly potent and selective BCL-XL inhibitor, shows picomolar binding affinity to BCL-XL, and >1000-fold weaker binding to BCL-2 and related proteins BCL-W (Ki=19 nM) and MCL-1 (Ki>440 nM) .
Smiles
C(NC1=NC=2C(S1)=CC=CC2)(=O)C3=C4C(CCN(C4)C5=NC(C(O)=O)=C(CCCOC6=C(F)C=C(C#CCN(C)C)C=C6)S5)=CC=C3
Molecular Formula
C35H32FN5O4S2
Molecular Weight
669.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A-1155463

a Bcl-X(L) inhibitor; structure in first source

CAS Number1235034-55-5
PubChem CID59447577
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
Molecular FormulaC35H32FN5O4S2
Molecular Weight669.8
XLogP4.8
Topological Polar Surface Area164
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Heavy Atom Count47
Formal Charge0
Complexity1150
SMILES
CN(C)CC#CC1=CC(=C(C=C1)OCCCC2=C(N=C(S2)N3CCC4=C(C3)C(=CC=C4)C(=O)NC5=NC6=CC=CC=C6S5)C(=O)O)F
InChI
InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
InChIKey
SOYCFODXNRVBTI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of A-1155463
CAS: 1235034-55-5
CID: 59447577
Formula: C35H32FN5O4S2
MW: 669.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight669.8
XLogP34.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count11
Exact Mass669.18797503
Monoisotopic Mass669.18797503
Topological Polar Surface Area164 Ų
Heavy Atom Count47
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T127443-01Compound STOCK1N-11554

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CatalogName
B6163-25A-1155463
440627-01A-1155463 Hydrochloride
A16112-25A-1155463 25mg
A16112-2A-1155463 2mg
C18039A-1155463 Dihydrochloride

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