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Atuveciclib

CAT: 0931-T10464L-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T10464L-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1414943-88-6
Target
CDK
Related Pathways
Cell Cycle/Checkpoint
Purity
0.988
Bioactivity
Atuveciclib (BAY 1143572) is a potent and highly selective PTEFb/CDK9 inhibitor with an IC50 value of 13 nm for CDK9/CycT1 and a selectivity ratio of 100 for CDK2, with highly bioavailable and orally available advantages.
Smiles
COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1
Molecular Formula
C18H18FN5O2S
Molecular Weight
387.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Atuveciclib Racemate

Atuveciclib Racemate is atuveciclib (BAY-1143572) is a potent and highly selective PTEFb/CDK9 inhibitor with IC50 values of 13 nM for CDK9/CycT and the ratio of IC50 values for CDK2/CDK9 is about 100. Outside the CDK family, It inhibits GSK3 kinase with IC50 values of 45 nM and 87 nM for GSK3a and GSK3b respectively.

CAS Number1414943-88-6
PubChem CID71618220
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
Molecular FormulaC18H18FN5O2S
Molecular Weight387.4
XLogP4
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity588
SMILES
COC1=C(C=CC(=C1)F)C2=NC(=NC=N2)NC3=CC=CC(=C3)CS(=N)(=O)C
InChI
InChI=1S/C18H18FN5O2S/c1-26-16-9-13(19)6-7-15(16)17-21-11-22-18(24-17)23-14-5-3-4-12(8-14)10-27(2,20)25/h3-9,11,20H,10H2,1-2H3,(H,21,22,23,24)
InChIKey
ACWKGTGIJRCOOM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Atuveciclib Racemate
CAS: 1414943-88-6
CID: 71618220
Formula: C18H18FN5O2S
MW: 387.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass387.11652417
Monoisotopic Mass387.11652417
Topological Polar Surface Area109 Ų
Heavy Atom Count27
Formal Charge0
Complexity588
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS3601720-01Atuveciclib
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GTR19206497(R) -Atuveciclib
S8727-01Atuveciclib (BAY-1143572)
HY-12871C-01Atuveciclib S-Enantiomer
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