fadraciclib   

GtoPdb Ligand ID: 10461

Synonyms: CYC-065 | CYC065
Compound class: Synthetic organic
Comment: Fadraciclib (CYC065) is a cyclin-dependent kinase 2 and 9 inhibitor that is claimed as compound [1] in patent WO2008122767A2 [2]. Structurally CYC065 is a derivative of seliciclib (CYC202). It was developed by Cyclacel for potential to treat proliferative disorders including cancer, leukemia and psoriasis.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 100.78
Molecular weight 397.26
XLogP 3.47
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCC(C(O)C)Nc1nc(NCc2cnc(cc2C)C)c2c(n1)n(cn2)C(C)C
Isomeric SMILES CC[C@@H]([C@H](O)C)Nc1nc(NCc2cnc(cc2C)C)c2c(n1)n(cn2)C(C)C
InChI InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChI Key DLPIYBKBHMZCJI-WBVHZDCISA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
International Nonproprietary Names
INN number INN
11085 fadraciclib
Synonyms
CYC-065 | CYC065
Database Links
BindingDB Ligand 106950
CAS Registry No. 1070790-89-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL3655762
GtoPdb PubChem SID 385612221
PubChem CID 24983461
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