dilazep   Click here for help

GtoPdb Ligand ID: 4717

PDB Ligand
Compound class: Synthetic organic
Comment: Dilazep is a equilibrative nucleoside transporter 1 (ENT1) inhibitor. The crystal structure of human ENT1 in complex with dilazep is deposited in the Protein Data Bank under accession code 6OB7 [6].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 18
Topological polar surface area 114.46
Molecular weight 604.3
XLogP 3.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
Isomeric SMILES COc1cc(cc(c1OC)OC)C(=O)OCCCN1CCCN(CC1)CCCOC(=O)c1cc(OC)c(c(c1)OC)OC
InChI InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
InChI Key QVZCXCJXTMIDME-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate
International Nonproprietary Names Click here for help
INN number INN
2779 dilazep
Database Links Click here for help
CAS Registry No. 35898-87-4 (source: Scifinder)
ChEMBL Ligand CHEMBL126075
DrugCentral Ligand 893
GtoPdb PubChem SID 178101428
PubChem CID 3074
RCSB PDB Ligand 8DZ
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Wikipedia Dilazep