Meclinertant
Basic information
- CAS
146362-70-1- Standard SMILES
COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12- InChIKey
DYLJVOXRWLXDIG-UHFFFAOYSA-N- Molecular formula
- C32H31ClN4O5
- Average molar mass
- 587.1 g/mol
- Monoisotopic mass
- 586.1982978
Overview
2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid is a N-acyl-amino acid.
Names & identifiers
- Preferred name
- Meclinertant
- IUPAC
- 2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid
- English name
- SR 48692
- Molecular formula
- C32H31ClN4O5
- Molecular weight
- 587.07
Names & synonyms
Meclinertant146362-70-1SR 48692ReminertantSR-48692SR486922-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]adamantane-2-carboxylic acid5JBP4SI96HDTXSID401633602-((1-(7-Chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl)carbonylamino)tricyclo(3.3.1.1.(3.7))decan-2-carboxylic acidTricyclo(3.3.1.13,7)decane-2-carboxylic acid, 2-(((1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl)carbonyl)amino)-Tricyclo[3.3.1.13,7]decane-2-carboxylic acid, 2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl]amino]-
Show more names
2-CARBOXYLIC ACIDCS-334merclinertantMeclinertant (SR 48692)meclinertant, CID 1191922-[(1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl)carbonylamino]tricyclo[3.3.1.13,7]decan-2-carboxylic acid
meclinertantum2-((1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl)amino)adamantane-2-carboxylic acidRefChem:156203DTXCID70858512-(1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)-1H-pyrazole-3-amido)adamantane-2-carboxylic acidMeclinertant [INN]CHEMBL5069812-[[[1-(7-Chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-1H-pyrazol-3-yl]carbonyl]amino]tricyclo[3.3.1.13,7]decane-2-carboxylic acid
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 991
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Density
- 1.5 · 1.50
- storage temp.
- -20 °C · -20°C
- solubility
- 2 mg/mL · DMSO: ≥2mg/mL (warmed)
- form
- powder
- color
- white to beige
- InChIKey
- DYLJVOXRWLXDIG-UHFFFAOYSA-N
- SMILES
- COc1cccc(OC)c1-c2cc(nn2-c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
- FDA UNII
- 5 JBP4SI96H · 5JBP4SI96H
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- rtecs
- YD1988500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesSR 48692 has been used as a neurotensinhigh-affinity receptor 1 (NTSR1) antagonist: to explore the function of NTSR1 in glioblastoma (GBM) cells to determine the roles of neurotensin (NT) in the regulation of bile acid(BA) uptake, in vivo to explore the involvement of NTSR1 versus NTSR2 in mice
Additional notes
DefinitionChEBI: 2-[[[1-(7-chloro-4-quinolinyl)-5-(2,6-dimethoxyphenyl)-3-pyrazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid is a N-acyl-amino acid.
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