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BCL-XL-IN-4

CAT: 0804-HY-135275Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-135275Size:1 Each
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Description
BCL-XL-IN-4 (compound 10) is a potent and selective BCL-XL inhibitor with Ki values of 0.042, 170 nM for BCL-XL, BCL-2, respectively. BCL-XL-IN-4 shows cytotoxicity[1].
CAS Number
1235033-39-2
UNSPSC
12352005
Target
Bcl-2 Family
Related Pathways
Apoptosis
Field of Research
Cancer
Smiles
O=C(C1=C(CCOC2=CC=C(N3N=CC4=CN=CN=C43)C=C2)SC(N5CC6=C(C=CC=C6C(NC7=NC8=CC=CC=C8S7)=O)CC5)=N1)O
Molecular Formula
C34H26N8O4S2
Molecular Weight
674.75
References & Citations
[1]Tao ZF, et al. Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity. ACS Med Chem Lett. 2014 Aug 26;5 (10) :1088-93.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
Bcl-2; Bcl-xL

Chemical Information

CID 46836243
CAS Number1235033-39-2
PubChem CID46836243
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[2-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)ethyl]-1,3-thiazole-4-carboxylic acid
Molecular FormulaC34H26N8O4S2
Molecular Weight674.8
XLogP6.3
Topological Polar Surface Area205
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count48
Formal Charge0
Complexity1130
SMILES
C1CN(CC2=C1C=CC=C2C(=O)NC3=NC4=CC=CC=C4S3)C5=NC(=C(S5)CCOC6=CC=C(C=C6)N7C8=NC=NC=C8C=N7)C(=O)O
InChI
InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
InChIKey
AUSCDMYCFSINPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 46836243
CAS: 1235033-39-2
CID: 46836243
Formula: C34H26N8O4S2
MW: 674.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight674.8
XLogP36.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass674.15184369
Monoisotopic Mass674.15184369
Topological Polar Surface Area205 Ų
Heavy Atom Count48
Formal Charge0
Complexity1130
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

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