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XIAP antagonist 1

CAT: 0013-GTR19234713-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234713-01Size:50 mg
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Description
Compound A4 (XIAP antagonist 1) is a specific small-molecule inhibitor that induces XIAP degradation via the ubiquitin-proteasome system. It is used in research to study apoptosis resistance in cancers and has been applied in both cellular and animal models of oncology.
CAS Number
375835-04-4
Field of Research
Cell Biology, Pharmacology & Drug Discovery; Cell Biology
Smiles
N (C (CN1CCN (CC2=CC=CC=C2) CC1) =O) C=3C=4C (NC3C (OC) =O) =CC=C (Cl) C4
Molecular Formula
C23H25ClN4O3
Molecular Weight
440.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

XIAP antagonist 1
CAS Number375835-04-4
PubChem CID1918281
IUPAC Namemethyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5-chloro-1H-indole-2-carboxylate
Molecular FormulaC23H25ClN4O3
Molecular Weight440.9
XLogP4
Topological Polar Surface Area77.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity622
SMILES
COC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)NC(=O)CN3CCN(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C23H25ClN4O3/c1-31-23(30)22-21(18-13-17(24)7-8-19(18)25-22)26-20(29)15-28-11-9-27(10-12-28)14-16-5-3-2-4-6-16/h2-8,13,25H,9-12,14-15H2,1H3,(H,26,29)
InChIKey
FYKQLIUBDQREND-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of XIAP antagonist 1
CAS: 375835-04-4
CID: 1918281
Formula: C23H25ClN4O3
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass440.1615184
Monoisotopic Mass440.1615184
Topological Polar Surface Area77.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity622
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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