Details of the Drug

General Information of Drug (ID: DMIQDFW)

Drug Name
Neu-P11
Synonyms
Piromelatine; UNII-S3UN2146K9; 946846-83-9; S3UN2146K9; NEU-P11; Piromelatine [INN]; NEU-P-11; SCHEMBL8235551; DTXSID90241566; N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-4-oxo-4H-pyran-2-carboxamide; 4H-Pyran-2-carboxamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-4-oxo-; SB19819
Indication
Disease Entry ICD 11 Status REF
Alzheimer disease 8A20 Phase 2 [1]
Dementia 6D80-6D86 Phase 2 [2]
Insomnia 7A00-7A0Z Phase 2 [3]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 312.32
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H16N2O4
IUPAC Name
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxopyran-2-carboxamide
Canonical SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)C3=CC(=O)C=CO3
InChI
InChI=1S/C17H16N2O4/c1-22-13-2-3-15-14(9-13)11(10-19-15)4-6-18-17(21)16-8-12(20)5-7-23-16/h2-3,5,7-10,19H,4,6H2,1H3,(H,18,21)
InChIKey
PNTNBIHOAPJYDB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
24815904
CAS Number
946846-83-9
UNII
S3UN2146K9
DrugBank ID
DB12288
TTD ID
D00CVJ
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
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 1A receptor (HTR1A) TTSQIFT 5HT1A_HUMAN Agonist [4]
5-HT 1D receptor (HTR1D) TT6MSOK 5HT1D_HUMAN Agonist [4]
Melatonin receptor type 1A (MTNR1A) TT0WAIE MTR1A_HUMAN Agonist [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Alzheimer disease
ICD Disease Classification 8A20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
5-HT 1A receptor (HTR1A) DTT HTR1A 2.18E-01 -0.11 -0.51
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 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3 ClinicalTrials.gov (NCT01489969) Sleep Laboratory Study to Investigate the Safety and Efficacy of Neu-P11 in Primary Insomnia Patients. U.S. National Institutes of Health.
4 Clinical pipeline report, company report or official report of Neurim Pharmaceuticals.
5 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 288).