| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275739
Max Phase: Preclinical
Molecular Formula: C20H21NO4S
Molecular Weight: 371.46
Associated Items:
Representations
Canonical SMILES: CCCCc1c(C(=O)O)c2ccccc2n1S(=O)(=O)c1ccc(C)cc1
Standard InChI: InChI=1S/C20H21NO4S/c1-3-4-8-18-19(20(22)23)16-7-5-6-9-17(16)21(18)26(24,25)15-12-10-14(2)11-13-15/h5-7,9-13H,3-4,8H2,1-2H3,(H,22,23)
Standard InChI Key: QENUTBGPDYEMED-UHFFFAOYSA-N
Associated Targets(Human)
Type-1 angiotensin II receptor 5176 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.46 | Molecular Weight (Monoisotopic): 371.1191 | AlogP: 4.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.37 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.71 |
References
| 1. Danilenko AV, Volov AN, Volov NA, Platonova YB, Savilov SV.. (2023) Design, synthesis and biological evaluation of novel indole-3-carboxylic acid derivatives with antihypertensive activity., 90 [PMID:37236375] [10.1016/j.bmcl.2023.129349] |
Source
Source(1):