| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273768
Max Phase: Preclinical
Molecular Formula: C23H18ClNO5S
Molecular Weight: 455.92
Associated Items:
Representations
Canonical SMILES: O=C(O)c1c(COCc2ccccc2)n(-c2ccc(S(=O)(=O)Cl)cc2)c2ccccc12
Standard InChI: InChI=1S/C23H18ClNO5S/c24-31(28,29)18-12-10-17(11-13-18)25-20-9-5-4-8-19(20)22(23(26)27)21(25)15-30-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,27)
Standard InChI Key: JKTDHXQZJKVOCT-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: 455.92 | Molecular Weight (Monoisotopic): 455.0594 | AlogP: 4.97 | #Rotatable Bonds: 7 |
| 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: 3.46 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 1.69 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: -0.62 |
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):