XL413   Click here for help

GtoPdb Ligand ID: 8113

Synonyms: BMS-863233 | BMS863233 | XL-413
PDB Ligand
Compound class: Synthetic organic
Comment: XL413 was developed as a selective inhibitor of cell division cycle 7 (CDC7) [1] and was investigated for its antineoplastic effects.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 1
Topological polar surface area 70.92
Molecular weight 289.06
XLogP 3.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES Clc1ccc2c(c1)c1[nH]c(nc(=O)c1o2)C1CCCN1
Isomeric SMILES Clc1ccc2c(c1)c1[nH]c(nc(=O)c1o2)[C@@H]1CCCN1
InChI InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChI Key JJWLXRKVUJDJKG-VIFPVBQESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8-chloro-2-[(2S)-pyrrolidin-2-yl]-1H-[1]benzofuro[3,2-d]pyrimidin-4-one
Synonyms Click here for help
BMS-863233 | BMS863233 | XL-413
Database Links Click here for help
CAS Registry No. 1169558-38-6
ChEMBL Ligand CHEMBL2030402
GtoPdb PubChem SID 249565793
PubChem CID 57899889
RCSB PDB Ligand 0SX
Search Google for chemical match using the InChIKey JJWLXRKVUJDJKG-VIFPVBQESA-N
Search Google for chemicals with the same backbone JJWLXRKVUJDJKG
Search UniChem for chemical match using the InChIKey JJWLXRKVUJDJKG-VIFPVBQESA-N
Search UniChem for chemicals with the same backbone JJWLXRKVUJDJKG
SynPHARM 81366 (in complex with cell division cycle 7)