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(+) -Atuveciclib

CAT: 0804-HY-12871ASize: 1 EachDry Ice: NoHazardous: No
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Description
(+) -Atuveciclib is the isomer of Atuveciclib (Racemate). Atuveciclib Racemate (BAY-1143572 Racemate) is the racemate mixture of Atuveciclib. Atuveciclib is a potent and highly selective, oral P-TEFb/CDK9 inhibitor which supresses CDK9/CycT1 with an IC50 of 13 nM.
CAS Number
1414943-94-4
Product Name Alternative
(+) -BAY-1143572
UNSPSC
12352005
Target
CDK
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage
Applications
Cancer-Kinase/protease
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/plus-atuveciclib.html
Smiles
COC1=C(C2=NC=NC(NC3=CC(CS(C)(=N)=O)=CC=C3)=N2)C=CC(F)=C1
Molecular Formula
C18H18FN5O2S
Molecular Weight
387.43
References & Citations
[1]Scholz A, et al. BAY 1143572, a first-in-class, highly selective, potent and orally available inhibitor of PTEFb/CDK9 currently in Phase I, shows convincing anti-tumor activity in preclinical models of acute myeloid leukemia (AML) . [abstract]. In: Proceedings of the 107th Annual Meeting of the American Association for Cancer Research; 2016 Apr 16-20; New Orleans, LA. Philadelphia (PA) : AACR; Cancer Res 2016;76 (14 Suppl) :Abstract nr 3022.|[2]Scholz A, et al. BAY 1143572: A first-in-class, highly selective, potent and orally available inhibitor of PTEFb/CDK9 currently in Phase I, inhibits MYC and shows convincing anti-tumor activity in multiple xenograft models by the induction of apoptosis. [abstract]. In: Proceedings of the 106th Annual Meeting of the American Association for Cancer Research; 2015 Apr 18-22; Philadelphia, PA. Philadelphia (PA) : AACR; Cancer Res 2015;75 (15 Suppl) :Abstract nr DDT02-02. doi:10.1158/1538-7445.AM2015-DDT02-02
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atuveciclib

Atuveciclib is a small molecule drug. The usage of the INN stem '-ciclib' in the name indicates that Atuveciclib is a cyclin dependant kinase inhibitor. Atuveciclib is under investigation in clinical trial NCT02345382 (Phase I Dose Escalation of BAY1143572 in Subjects With Acute Leukemia). Atuveciclib has a monoisotopic molecular weight of 387.12 Da.

CAS Number1414943-94-4
PubChem CID121488167
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)C[S@](=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)/t27-/m1/s1
InChIKey
ACWKGTGIJRCOOM-HHHXNRCGSA-N
Chemical Structure
2D Structure
2D structure of Atuveciclib
CAS: 1414943-94-4
CID: 121488167
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 Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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