Details of the Drug

General Information of Drug (ID: DM4LKFO)

Drug Name
NELOTANSERIN
Synonyms
NELOTANSERIN; 839713-36-9; UNII-4ZA73QEW2P; 4ZA73QEW2P; CHEMBL598172; APD125; APD-125; 1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea; 1-[3-(4-BROMO-1-METHYL-1H-PYRAZOL-5-YL)-4-METHOXYPHENYL]-3-(2,4-DIFLUOROPHENYL)UREA; N-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-methoxyphenyl]-N'-(2,4-difluorophenyl)-Urea; Nelotanserin [USAN:INN]; Nelotanserin (USAN/INN); SCHEMBL2345325; APD 125; DTXSID40232868; COSPVUFTLGQDQL-UHFFFAOYSA-N; BCP24992; ZINC38239930; BDBM50324541; AKOS027255058; DB12555
Indication
Disease Entry ICD 11 Status REF
Lewy body dementia 6D82 Phase 2 [1]
Sleep-wake disorder 7A00-7B2Z Discontinued in Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 437.2
Topological Polar Surface Area (xlogp) 3.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H15BrF2N4O2
IUPAC Name
1-[3-(4-bromo-2-methylpyrazol-3-yl)-4-methoxyphenyl]-3-(2,4-difluorophenyl)urea
Canonical SMILES
CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=C(C=C(C=C3)F)F)OC
InChI
InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
InChIKey
COSPVUFTLGQDQL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11683556
CAS Number
839713-36-9
DrugBank ID
DB12555
TTD ID
D0GJ7B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
5-HT 2A receptor (HTR2A) TTJQOD7 5HT2A_HUMAN Modulator [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Lewy body dementia
ICD Disease Classification 6D82
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 2A receptor (HTR2A) DTT HTR2A 1.68E-01 -0.3 -0.14
5-HT 2A receptor (HTR2A) DTT HTR2A 5.59E-01 0.15 0.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
2 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800021795)
3 Nelotanserin, a novel selective human 5-hydroxytryptamine2A inverse agonist for the treatment of insomnia.J Pharmacol Exp Ther.2010 Jan;332(1):281-90.
4 Pharmacological characterisation of the agonist radioligand binding site of 5-HT(2A), 5-HT(2B) and 5-HT(2C) receptors. Naunyn Schmiedebergs Arch Pharmacol. 2004 Aug;370(2):114-23.
5 Current and novel approaches to the drug treatment of schizophrenia. J Med Chem. 2001 Feb 15;44(4):477-501.
6 Hughes B: 2009 FDA drug approvals. Nat Rev Drug Discov. 2010 Feb;9(2):89-92.
7 Radium 223 dichloride for prostate cancer treatment. Drug Des Devel Ther. 2017 Sep 6;11:2643-2651.
8 Mullard A: 2010 FDA drug approvals. Nat Rev Drug Discov. 2011 Feb;10(2):82-5.
9 Anxiolytic effects of aniracetam in three different mouse models of anxiety and the underlying mechanism. Eur J Pharmacol. 2001 May 18;420(1):33-43.
10 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
11 Beneficial effects of sarpogrelate hydrochloride, a 5-HT2A receptor antagonist, supplemented with pioglitazone on diabetic model mice. Endocr Res. 2009;34(1-2):18-30.
12 Pimavanserin, a selective serotonin (5-HT)2A-inverse agonist, enhances the efficacy and safety of risperidone, 2mg/day, but does not enhance efficacy of haloperidol, 2mg/day: comparison with reference dose risperidone, 6mg/day.Schizophr Res.2012 Nov;141(2-3):144-52.
13 Clinical pipeline report, company report or official report of Lundbeck.