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
Logarithm of the Partition Coefficient (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
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

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.