Cdk1/2 inhibitor III   

GtoPdb Ligand ID: 5946

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 6
Topological polar surface area 181.42
Molecular weight 425.05
XLogP 1.48
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
Isomeric SMILES Fc1cccc(c1NC(=S)n1nc(nc1N)Nc1ccc(cc1)S(=O)(=O)N)F
InChI InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)
InChI Key ARIOBGGRZJITQX-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide
Database Links
CAS Registry No. 443798-55-8
ChEMBL Ligand CHEMBL261720
DrugBank Ligand DB07664
GtoPdb PubChem SID 178102569
PubChem CID 5330812
RCSB PDB Ligand DKI
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