atuveciclib   Click here for help

GtoPdb Ligand ID: 11687

Synonyms: BAY 1143572 | BAY-1143572 | BAY1143572
Compound class: Synthetic organic
Comment: Atuveciclib (BAY 1143572) is an orally active, selective CDK9 inhibitor [2]. It was the first inhibitor of its class to enter clinical development. The potency of atuveciclib is diminished at physiological ATP concentration compared to at the low ATP concentrations used in in vitro assays, Therefore, it was used as the starting point for the development of a more optimised inhibitor VIP152 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 109.23
Molecular weight 387.12
XLogP 3.02
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(F)ccc1c1ncnc(n1)Nc1cccc(c1)C[S@@](=O)(=N)C
Isomeric SMILES COc1c(ccc(c1)F)c1nc(ncn1)Nc1cccc(c1)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
InChI Key ACWKGTGIJRCOOM-HHHXNRCGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-(4-fluoro-2-methoxyphenyl)-N-[3-[(methylsulfonimidoyl)methyl]phenyl]-1,3,5-triazin-2-amine
International Nonproprietary Names Click here for help
INN number INN
10373 atuveciclib
Synonyms Click here for help
BAY 1143572 | BAY-1143572 | BAY1143572
Database Links Click here for help
BindingDB Ligand 50528818
CAS Registry No. 1414943-94-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL4439321
PubChem CID 121488167
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