| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271135
Max Phase: Preclinical
Molecular Formula: C22H17NO4S
Molecular Weight: 391.45
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C(=O)O)c3ccccc32)cc1
Standard InChI: InChI=1S/C22H17NO4S/c1-15-11-13-17(14-12-15)28(26,27)23-19-10-6-5-9-18(19)20(22(24)25)21(23)16-7-3-2-4-8-16/h2-14H,1H3,(H,24,25)
Standard InChI Key: HJGAYAWJPIKYFJ-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: 391.45 | Molecular Weight (Monoisotopic): 391.0878 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| 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: 3.46 | CX Basic pKa: | CX LogP: 4.74 | CX LogD: 1.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.79 |
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):