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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL573
CHEMBL573
Compound Name NIACIN
ChEMBL Synonyms Niaspan Titration Starter Pack | Nicolar | Niaspan | Simcor | Niacor | Niacin | Wampocap | Nicotinic Acid | Niaspan Er | Niacin Td
Max Phase 4 (Approved)
Trade Names Niacin | Niacor | Simcor | Niaspan | Nicolar | Wampocap | Niacin Td | Niaspan Er | Niaspan Titration Starter Pack
Molecular Formula C6H5NO2

Additional synonyms for CHEMBL573 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)c1cccnc1
Standard InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
Standard InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N

Molecule Features

CHEMBL573 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

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 no structural alerts for CHEMBL573

Alternate Forms of Compound in ChEMBL


CHEMBL573

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
123.1 123.032 0.31 1 50.19 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.2 4.8 .22 -2.86 1 9 0.58

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C04 - PERIPHERAL VASODILATORS
C04A - PERIPHERAL VASODILATORS
C04AC - Nicotinic acid and derivatives
C04AC01 - nicotinic acid

C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD52 - nicotinic acid, combinations

C - CARDIOVASCULAR SYSTEM
C10 - LIPID MODIFYING AGENTS
C10A - LIPID MODIFYING AGENTS, PLAIN
C10AD - Nicotinic acid and derivatives
C10AD02 - nicotinic acid

ChemSpider ChemSpider:PVNIIMVLHYAWGP-UHFFFAOYSA-N
DailyMed niacin
PubChem SID: 104171277 SID: 11112153 SID: 144203888 SID: 144208618 SID: 144213221 SID: 174007257 SID: 8139875
Wikipedia Niacin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL573



ACToR 59-67-6 123574-58-3
Atlas nicotinic acid
BindinDB 23515
ChEBI 15940
DrugBank DB00627
eMolecules 503323 28295293
FDA SRS 2679MF687A
Guide to Pharmacology 1594 1588
Human Metabolome Database HMDB01488
IBM Patent System 88B2A2220D861A8231C4DEA58F08ED09
IBM Patents US20090291936 EP1411090A1 EP0813519B1 EP0839798A3 US3982010 US6794511 WO1998046270A2 US20100291026 US20100173777 WO2004112763A2 US5696169 EP2192905A2 EP1513837B1 WO2005060975A1 EP0764435B1 US5482948 EP2119431A1 US20080027227 EP1926471A1 US20060281773 US20010051163 EP1700617A1 WO2009003991A1 WO2008045465A1 US20060205634 WO2006119064A2 US6787134 WO2010003475A2 WO1997030046A1 US6426102 US6416786 WO2007019344A1 US4816588 EP1293191A1 EP2197473A2 US4911917 EP1892296A1 US20040229849 EP0900561A1 US20100055187 WO2003080795A2 WO2003043570A2 US20020055457 WO2010141074A2 US5703076 EP0421935A2 US7173048 US20100273701 WO2007023172A2 WO2010138575A1 US6951942 WO2006124902A2 WO2002074747A1 US20070105914 US20090054426 US20040157845 US7851675 WO2006087218A1 US20030125260 US7381433 WO2004080257A1 EP2186419A1 EP0934065B1 US20100160316 WO2009051718A2 EP1641795A1 US5565418 US7456194 WO2001029020A2 US20050085504 WO2006079212A1 WO1996024584A1 WO1999032476A1 US20060144774 US20020193442 US20030077254 US20090092684 WO2009023672A2 US20050250823 WO2004099170A2 US20040242531 WO2010136474A2 EP2008648A2 US20090163488 EP0396422B1 US20070213315 EP2001293A2 WO2005082869A1 US6777442 US20100104548 WO1998020755A1 WO2007115282A2 US20040192697 US6420314 WO2003002568A1 US20050026983 EP0376852A1 WO2004000869A1 WO2006132623A1 WO2001092214A1
KEGG Ligand C00253
LINCS LSM-4676
Mcule MCULE-3788394698
NIH Clinical Collection SAM002554917
Nikkaji J2.809F
NMRShiftDB 20027733
PDBe NIO
PharmGKB PA450617
PubChem 938
PubChem: Drugs of the Future 87550957
PubChem: Thomson Pharma 15146539
Selleck Niacin(Nicotinic-acid)
SureChEMBL SCHEMBL1433 SCHEMBL16147135

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