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Ocifisertib hydrochloride

CAT: 0931-T203066-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T203066-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1338799-83-9
Target
PLK, Apoptosis
Related Pathways
Apoptosis, Cell Cycle/Checkpoint
Bioactivity
Ocifisertib hydrochloride (CFI-400945 hydrochloride) is the hydrochloride salt form of Ocifisertib. It is an orally bioavailable PLK4 inhibitor with a Ki of 0.26 nM and an IC50 of 2.8 nM. This compound inhibits the growth of multiple cancer cell types, causes cell cycle arrest at the G2/M phase, and induces apoptosis. In mouse models, Ocifisertib hydrochloride exhibits antitumor activity.
Smiles
O=C1[C@]2([C@@H](C2)C=3C=C4C(=CC3)C(/C=C/C5=CC=C(CN6C[C@@H](C)O[C@@H](C)C6)C=C5)=NN4)C=7C(N1)=CC=C(OC)C7.Cl
Molecular Formula
C33H35ClN4O3
Molecular Weight
571.11
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(1R,2S)-2-(3-((E)-4-(((2R,6S)-2,6-Dimethylmorpholino)methyl)styryl)-1H-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one hydrochloride
CAS Number1338799-83-9
PubChem CID89499466
IUPAC Name(2'S,3R)-2'-[3-[(E)-2-[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethenyl]-1H-indazol-6-yl]-5-methoxyspiro[1H-indole-3,1'-cyclopropane]-2-one;hydrochloride
Molecular FormulaC33H35ClN4O3
Molecular Weight571.1
Topological Polar Surface Area79.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count41
Formal Charge0
Complexity942
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CC2=CC=C(C=C2)/C=C/C3=NNC4=C3C=CC(=C4)[C@@H]5C[C@]56C7=C(C=CC(=C7)OC)NC6=O.Cl
InChI
InChI=1S/C33H34N4O3.ClH/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38;/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36);1H/b12-8+;/t20-,21+,28-,33-;/m0./s1
InChIKey
PBWHBHNRNWEFLC-IDWKHGADSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S)-2-(3-((E)-4-(((2R,6S)-2,6-Dimethylmorpholino)methyl)styryl)-1H-indazol-6-yl)-5'-methoxyspiro[cyclopropane-1,3'-indolin]-2'-one hydrochloride
CAS: 1338799-83-9
CID: 89499466
Formula: C33H35ClN4O3
MW: 571.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight571.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass570.2397687
Monoisotopic Mass570.2397687
Topological Polar Surface Area79.5 Ų
Heavy Atom Count41
Formal Charge0
Complexity942
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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