| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5282418
Max Phase: Preclinical
Molecular Formula: C28H33NO3S
Molecular Weight: 463.64
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(Nc3ccccc3C2c2ccsc2)C1=O
Standard InChI: InChI=1S/C28H33NO3S/c1-2-3-4-5-6-7-8-9-10-14-21-26(30)25-24(28(32)27(21)31)23(19-16-17-33-18-19)20-13-11-12-15-22(20)29-25/h11-13,15-18,23,29,31H,2-10,14H2,1H3
Standard InChI Key: FPBVGLGPFIJDFW-UHFFFAOYSA-N
Associated Targets(non-human)
J774.A1 2436 Activities
H9c2 3506 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: 463.64 | Molecular Weight (Monoisotopic): 463.2181 | AlogP: 7.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.73 | CX Basic pKa: | CX LogP: 7.46 | CX LogD: 5.79 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 0.11 |
References
| 1. Martín-Acosta P, Cuadrado I, González-Cofrade L, Pestano R, Hortelano S, de Las Heras B, Estévez-Braun A.. (2023) Synthesis of Quinoline and Dihydroquinoline Embelin Derivatives as Cardioprotective Agents., 86 (2.0): [PMID:36749898] [10.1021/acs.jnatprod.2c00924] |
Source
Source(1):