ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL46618
CHEMBL46618
Compound Name OTAMIXABAN
ChEMBL Synonyms Otamixaban
Max Phase 3
Trade Names
Molecular Formula C25H26N4O4

Additional synonyms for CHEMBL46618 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@H](Cc1cccc(c1)C(=N)N)[C@@H](C)NC(=O)c2ccc(cc2)c3cc ...
Download SMILES
Standard InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17 ...
Download InChI
Standard InChI Key PFGVNLZDWRZPJW-OPAMFIHVSA-N

Molecule Features

CHEMBL46618 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 9 structural alerts for CHEMBL46618. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL46618

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
446.5 446.1954 1.9 9 130.72 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.38 11.63 .99 -1.01 3 33 0.15

Compound Cross References

ChemSpider ChemSpider:PFGVNLZDWRZPJW-OPAMFIHVSA-N
Wikipedia Otamixaban

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL46618



ACToR 193153-04-7
BindingDB 50114539
DSSTox DTXSID40172917
FDA SRS S173RED00L
IBM Patent System AA907B0A7AAA9FD618274ADA4D0FD74D
Nikkaji J1.584.766B
PubChem 5496659
PubChem: Drugs of the Future 123055317
PubChem: Thomson Pharma 14881790 14783943
SureChEMBL SCHEMBL52983

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PFGVNLZDWRZPJW-OPAMFIHVSA-N spacer
spacer