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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104956
CHEMBL2104956
Compound Name BEMOTRIZINOL
ChEMBL Synonyms BEMT | FAT 70'884 | Tinosorb S | Bemotrizinol
Max Phase 0
Trade Names
Molecular Formula C38H49N3O5

Additional synonyms for CHEMBL2104956 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCC(CC)COc1ccc(c(O)c1)c2nc(nc(n2)c3ccc(OCC(CC)CCCC)cc3O)c4 ...
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Standard InChI InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(4 ...
Download InChI
Standard InChI Key XVAMCHGMPYWHNL-UHFFFAOYSA-N

Molecule Features

CHEMBL2104956 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture 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 2 structural alerts for CHEMBL2104956. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL2104956

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
627.8 627.3672 10.31 18 106.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 2 8 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.75 - -.31 -.48 4 46 0.11

Compound Cross References

ChemSpider ChemSpider:XVAMCHGMPYWHNL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104956



IBM Patent System C9275572B14DE163B2BE7C1FAF516444
IBM Patents WO2010121676A2 US20080157025 US20080112897 EP2127634A1 WO2010007077A2 EP1913073A2 WO2010081625A2 US20080299055 EP1002522A1 US20090209637 US20080014155 US7381423 EP1352639A1 US20060246019 US6395260 WO2008104215A1 US7592000 US20100215594 EP1186288B1 EP2062566A1 EP1977729A1 EP1100452B1 US20100234522 US20090220441 EP1913929A2 US20100028275 EP1920762A1 WO2003053390A1 US20020106390 EP2224828A2 WO2009018975A1 WO2006087066A1 US20050031572 EP1482904A1 EP1291009A2 EP1129695A1 WO2007068707A3 WO2009138486A1 US20100040809 EP1958609A1 WO2007012356A1 EP1946742A1 EP1175885A2 US20090041813 EP1291010A2 EP1815842A1 EP1890672B1 US20040170660 EP1132078A2 EP1205178A2 EP2033686A2 WO2007068709A1 EP1371357A2 EP1473026A1 WO2009077399A1 EP2170264A2 US20030031643 US20100196515 EP1423086A2 EP1901816A1 EP2056782A1 WO2008058680A1 EP1891935A1 EP1077058A2 EP1127568A2 US20050249761 EP1555016A1 WO2010046285A2 EP1922359A1 US7008638 US20070116656 EP2114907A2 US20040043940 EP1310239A1 US7695643 EP1864648A1 US20090258560 EP2199268A1 US20060045856 US20100189661 EP1046391B1 US20090324835 US20060292253 WO2007144283A1 EP1269978A2 EP1062943B1 US20090137534 EP1100452B2 EP1142552A2 EP1890774A1 EP1986598A1 US20020192167 WO2002087533A1 EP1378233A2 EP1166759A2 EP1216683A1 EP2225267A1 US20090155371 EP1549281A1 EP2025324A1
Nikkaji J1.824.435G
PubChem: Thomson Pharma 14789831
SureChEMBL SCHEMBL77320

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