INDORAMIN

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Synonyms
Status
Molecule Category UNKNOWN
ATC C02CA02
UNII 0Z802HMY7H
EPA CompTox DTXSID7048370

Structure

InChI Key JXZZEXZZKAWDSP-UHFFFAOYSA-N
Smiles O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
InChI
InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N3O
Molecular Weight 347.46
AlogP 3.6
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 48.13
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Binding affinity against Alpha-1D adrenergic receptor, from human clones. Homo sapiens 110.0 nM
Binding affinity was tested on human Alpha-1D adrenergic receptor None 158.49 nM
Binding affinity against Alpha-1D adrenergic receptor, from rat clones. Rattus norvegicus 611.0 nM
pA2 for Alpha-1 adrenergic receptor from human prostate. None 1.995 nM
Binding affinity against Alpha-2B adrenergic receptor from human clones. Homo sapiens 528.0 nM
Binding affinity against Alpha-2C adrenergic receptor from human clones. Homo sapiens 476.0 nM
The compound was tested for binding affinity against Alpha-1A adrenergic receptor from bovine clones. None 12.0 nM
Affinity for alpha-1 adrenoceptor of rat cerebral cortex was determined by ligand binding using [3H]prazosin. None 24.55 nM
The compound was tested for binding affinity against Alpha-1A adrenergic receptor from human clones. None 3.7 nM
Binding affinity was tested on human Alpha-1A adrenergic receptor None 3.981 nM
The compound was tested for binding affinity against Alpha-1B adrenergic receptor, from hamster clones. Cricetulus griseus 25.0 nM
The compound was tested for binding affinity against Alpha-1B adrenergic receptor, from human clones. None 29.0 nM
Binding affinity was tested on human Alpha-1B adrenergic receptor None 39.81 nM
Percent inhibition of the pressor responses to 0.75 ug/kg iv norepinephrine in pentobarbital-anesthetized dogs for a dose of 0.1 mg/kg Canis lupus familiaris 21.0 %
Percent inhibition of the pressor responses to 0.75 ug/kg iv norepinephrine in pentobarbital-anesthetized dogs for a dose of 1 mg/kg Canis lupus familiaris 23.0 %
Percent inhibition of the pressor responses to 1 ug/kg iv Epinephrine in pentobarbital-anesthetized dogs for a dose of 0.1 mg/kg Canis lupus familiaris 74.0 %
Percent inhibition of the pressor responses to 1 ug/kg iv Epinephrine in pentobarbital-anesthetized dogs for a dose of 1 mg/kg Canis lupus familiaris 92.0 %
Percent inhibition of the pressor responses to 1 ug/kg iv Epinephrine in pentobarbital-anesthetized dogs for a dose of 10 mg/kg Canis lupus familiaris 100.0 %
Percent inhibition of the pressor responses to 7.5 ug/kg iv phenylephrine in pentobarbital-anesthetized dogs for a dose of 0.1 mg/kg Canis lupus familiaris 65.0 %
Percent inhibition of the pressor responses to 7.5 ug/kg iv phenylephrine in pentobarbital-anesthetized dogs for a dose of 1 mg/kg Canis lupus familiaris 83.0 %
Percent inhibition of the pressor responses to 7.5 ug/kg iv phenylephrine in pentobarbital-anesthetized dogs for a dose of 10 mg/kg Canis lupus familiaris 93.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging Homo sapiens -1.85 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate Severe acute respiratory syndrome coronavirus 2 2.544 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 % Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging Chlorocebus sabaeus -0.2 %

Cross References

Resources Reference
ChEBI 135470
ChEMBL CHEMBL279516
DrugBank DB08950
DrugCentral 1443
FDA SRS 0Z802HMY7H
Guide to Pharmacology 501
PubChem 33625
SureChEMBL SCHEMBL49517
ZINC ZINC000000001567
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