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BCL-XL-IN-3

CAT: 0013-GTR19241230-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19241230-01Size:50 mg
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Description
BCL-XL-IN-3 (Compound 11) is a potent BCL-XL inhibitor (Ki <0.01 nM) with EC50 values of 77.8 nM and 0.07 nM in intact and permeabilized Molt-4 cells, respectively. It serves as a payload for antibody-drug conjugates like Clezutoclax in cancer research, enabling targeted apoptosis induction in vitro.
CAS Number
1949840-87-2
Field of Research
Cell Biology
Smiles
C (C12CC3 (OCCNCC[C@@H] (CO) O) CC (C) (C1) CC (C) (C2) C3) N4C (C) =C (C=N4) C5=C (C (O) =O) N=C (C=C5) N6CC7=C (C (NC8=NC=9C (S8) =CC=CC9) =O) C=CC=C7CC6
Molecular Formula
C46H55N7O6S
Molecular Weight
834.04
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CAS Number1949840-87-2
PubChem CID122700649
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
Molecular FormulaC46H55N7O6S
Molecular Weight834.0
XLogP3.7
Topological Polar Surface Area203
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count60
Formal Charge0
Complexity1530
SMILES
CC1=C(C=NN1CC23CC4(CC(C2)(CC(C4)(C3)OCCNCC[C@@H](CO)O)C)C)C5=C(N=C(C=C5)N6CCC7=C(C6)C(=CC=C7)C(=O)NC8=NC9=CC=CC=C9S8)C(=O)O
InChI
InChI=1S/C46H55N7O6S/c1-29-34(19-48-53(29)28-45-23-43(2)22-44(3,24-45)26-46(25-43,27-45)59-18-16-47-15-13-31(55)21-54)32-11-12-38(50-39(32)41(57)58)52-17-14-30-7-6-8-33(35(30)20-52)40(56)51-42-49-36-9-4-5-10-37(36)60-42/h4-12,19,31,47,54-55H,13-18,20-28H2,1-3H3,(H,57,58)(H,49,51,56)/t31-,43?,44?,45?,46?/m0/s1
InChIKey
JDRWPKNPESVAQP-KECZKBMKSA-N
Chemical Structure
2D Structure
2D structure of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CAS: 1949840-87-2
CID: 122700649
Formula: C46H55N7O6S
MW: 834.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight834.0
XLogP33.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass833.39345367
Monoisotopic Mass833.39345367
Topological Polar Surface Area203 Ų
Heavy Atom Count60
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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