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ASTX660

CAT: 0931-TQ0029-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TQ0029-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799328-86-1
Target
Apoptosis, IAP
Related Pathways
Apoptosis
Purity
0.9985
Bioactivity
Tolinapant (ASTX660) is an orally bioavailable cIAP1/2 and XIAP antagonist that induces expression of immunogenic cell death (ICD) markers in sensitive HNSCC cell lines in vitro.
Smiles
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Molecular Formula
C30H42FN5O3
Molecular Weight
539.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tolinapant

ASTX660 is under investigation in clinical trial NCT02503423 (Phase 1-2 Study of ASTX660 in Subjects With Advanced Solid Tumors and Lymphomas).

CAS Number1799328-86-1
PubChem CID118169620
IUPAC Name1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
Molecular FormulaC30H42FN5O3
Molecular Weight539.7
XLogP2.3
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity824
SMILES
C[C@@H]1CN([C@H](CN1)CN2CCOC[C@H]2C)CC(=O)N3CC(C4=C3C=C(C(=N4)CO)CC5=CC=C(C=C5)F)(C)C
InChI
InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1
InChIKey
YCXOHEXZVKOGEV-DNRQZRRGSA-N
Chemical Structure
2D Structure
2D structure of Tolinapant
CAS: 1799328-86-1
CID: 118169620
Formula: C30H42FN5O3
MW: 539.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight539.7
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass539.32716838
Monoisotopic Mass539.32716838
Topological Polar Surface Area81.2 Ų
Heavy Atom Count39
Formal Charge0
Complexity824
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3602719-01ASTX660
M12720ASTX660 mesylate
C13586-10mM/1mLTolinapant (ASTX660)
MBS3602718ASTX660 hydrochloride

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