delpazolid   Click here for help

GtoPdb Ligand ID: 10999

Synonyms: LCB-01,0371 | LCB-01-0371 | LCB01-0371
Compound class: Synthetic organic
Comment: Delpazolid (LCB01-0371) is an oxazolidinone antibacterial [1] that was developed for antitubercular activity.
2D Structure
Click here for help

2D Structure

An image of the ligand's 2D structure. For small molecules with SMILES these are drawn using the NCI/CADD Chemical Identifier Resolver. Click on the image to access the chemical structure search tool with the ligand pre-loaded in the structure editor. For other types of ligands, e.g. longer nucleotides and peptides, a manually drawn representation of the molecule may be provided.

✖
Click here for structure editor
Physico-chemical Properties
Click here for help

Physico-chemical Properties

Calculated molecular properties are available for small molecules and natural products (not peptides). Properties were generated using the CDK toolkit. All properties were selected to enable the prediction of the Lipinski Rule-of-Five profile or ‘druglikeness’ for each ligand. For more info on each category see the help pages.

✖
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 68.61
Molecular weight 308.13
XLogP 1.31
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help

SMILES / InChI / InChIKey

SMILES (Simplified Molecular Input Line Entry Specification) A specification for unambiguously describing the structure of chemical molecules using short ASCII strings. Canonical SMILES specify a unique representation of the 2D structure without chiral or isotopic specifications. Isomeric SMILES include chiral specification and isotopes.

Standard InChI (IUPAC International Chemical Identifier) and InChIKey InChI is a non-proprietary, standard, textual identifier for chemical substances designed to facilitate linking of information and database searching. An InChIKey is a simplified version of a full InChI, designed for easier web searching.

✖
Canonical SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(N=C1)C
Isomeric SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)N1CCN(N=C1)C
InChI InChI=1S/C14H17FN4O3/c1-17-4-5-18(9-16-17)13-3-2-10(6-12(13)15)19-7-11(8-20)22-14(19)21/h2-3,6,9,11,20H,4-5,7-8H2,1H3/t11-/m1/s1
InChI Key QLUWQAFDTNAYPN-LLVKDONJSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5R)-3-[3-fluoro-4-(1-methyl-5,6-dihydro-1,2,4-triazin-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
International Nonproprietary Names Click here for help
INN number INN
10479 delpazolid
Synonyms Click here for help
LCB-01,0371 | LCB-01-0371 | LCB01-0371
Database Links Click here for help
Specialist databases
Antibiotic DB Antibiotic DB Database logo Delpazolid (LCB01-0371)
Other databases
CAS Registry No. 1219707-39-7 (source: WHO INN record)
ChEMBL Ligand CHEMBL1673408
DrugBank Ligand DB13077
GtoPdb PubChem SID 405560440
PubChem CID 44205191
Search Google for chemical match using the InChIKey QLUWQAFDTNAYPN-LLVKDONJSA-N
Search Google for chemicals with the same backbone QLUWQAFDTNAYPN
Search PubMed clinical trials delpazolid
Search PubMed titles delpazolid
Search PubMed titles/abstracts delpazolid
UniChem Compound Search for chemical match using the InChIKey QLUWQAFDTNAYPN-LLVKDONJSA-N
UniChem Connectivity Search for chemical match using the InChIKey QLUWQAFDTNAYPN-LLVKDONJSA-N