| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277518
Max Phase: Preclinical
Molecular Formula: C18H17NO5S
Molecular Weight: 359.40
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)n1c(COCc2ccccc2)c(C(=O)O)c2ccccc21
Standard InChI: InChI=1S/C18H17NO5S/c1-25(22,23)19-15-10-6-5-9-14(15)17(18(20)21)16(19)12-24-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)
Standard InChI Key: QFZLNBDVDWTDPH-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: 359.40 | Molecular Weight (Monoisotopic): 359.0827 | AlogP: 2.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.60 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: -1.33 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.53 |
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):