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Tolinapant dihydrochloride

CAT: 0931-T202128-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202128-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1799328-50-9
Bioactivity
ASTX660 is an innovative non-peptide mimic antagonist targeting cIAP1/2 and XIAP, effectively inducing TNFα-dependent apoptosis in cancer cell lines and inhibiting tumor growth.
Smiles
C[C@H](COCC1)N1C[C@@H](CN[C@@H](C2)C)N2CC(N3C4=CC(CC5=CC=C(C=C5)F)=C(CO)N=C4C(C)(C3)C)=O.Cl.Cl
Molecular Formula
C30H44Cl2FN5O3
Molecular Weight
612.61
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tolinapant dihydrochloride
CAS Number1799328-50-9
PubChem CID118169643
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;dihydrochloride
Molecular FormulaC30H44Cl2FN5O3
Molecular Weight612.6
Topological Polar Surface Area81.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count41
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.Cl.Cl
InChI
InChI=1S/C30H42FN5O3.2ClH/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;2*1H/t20-,21-,25-;;/m1../s1
InChIKey
BZXQBXXYGJSOTM-FBLZNNLISA-N
Chemical Structure
2D Structure
2D structure of Tolinapant dihydrochloride
CAS: 1799328-50-9
CID: 118169643
Formula: C30H44Cl2FN5O3
MW: 612.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass611.2805238
Monoisotopic Mass611.2805238
Topological Polar Surface Area81.2 Ų
Heavy Atom Count41
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 Count3
Compound Is CanonicalizedYes

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