fascaplysin   

GtoPdb Ligand ID: 5969

Comment: Fascaplysin is a selective CDK4/cyclin D1 inhibitor [3]. The compound binds to the ATP pocket of the kinase.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 36.96
Molecular weight 271.09
XLogP 5.13
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES O=C1c2c3[nH]c4c(c3cc[n+]2c2c1cccc2)cccc4
Isomeric SMILES O=C1c2c3[nH]c4c(c3cc[n+]2c2c1cccc2)cccc4
InChI InChI=1S/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
InChI Key WYQIPCUPNMRAKP-UHFFFAOYSA-O
Classification
Compound class Natural product or derivative
Database Links
CAS Registry No. 132911-47-8
ChEMBL Ligand CHEMBL602937
GtoPdb PubChem SID 178102592
PubChem CID 73293
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