| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5289070
Max Phase: Preclinical
Molecular Formula: C11H11NO5S
Molecular Weight: 269.28
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)n1c(CO)c(C(=O)O)c2ccccc21
Standard InChI: InChI=1S/C11H11NO5S/c1-18(16,17)12-8-5-3-2-4-7(8)10(11(14)15)9(12)6-13/h2-5,13H,6H2,1H3,(H,14,15)
Standard InChI Key: WTCBASIOGKSKHR-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 |
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Properties
| Molecular Weight: 269.28 | Molecular Weight (Monoisotopic): 269.0358 | AlogP: 0.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.60 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: -0.30 | CX LogD: -3.69 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.85 | Np Likeness Score: -0.44 |
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):