REMINERTANT

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Synonyms
Status
Molecule Category Free-form
UNII 5JBP4SI96H
EPA CompTox DTXSID40163360

Structure

InChI Key DYLJVOXRWLXDIG-UHFFFAOYSA-N
Smiles COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12
InChI
InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H31ClN4O5
Molecular Weight 587.08
AlogP 5.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 115.57
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 42.0

Pharmacology

Mechanism of Action Action Reference
Neurotensin receptor 1 antagonist ANTAGONIST PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Short peptide receptor (family A GPCR) Neurotensin receptor
120 0.99-82 8.4-33 2.6-418 -
Membrane receptor
120 0.99-82 8.4-33 2.6-418 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cavia porcellus
- 0.99 - - -
Homo sapiens
- 0.99-238 8.4-33 418 -
Rattus norvegicus
120 82 - 2.6-62 -

Target Conservation

Protein: Neurotensin receptor 1
Description: Neurotensin receptor type 1
Organism : Homo sapiens
P30989 ENSG00000101188

Cross References

Resources Reference
CAS NUMBER 146362-70-1
ChEBI 125516
ChEMBL CHEMBL506981
DrugBank DB06455
FDA SRS 5JBP4SI96H
Guide to Pharmacology 1582
SureChEMBL SCHEMBL1650932
ZINC ZINC000001482927
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