| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271566
Max Phase: Preclinical
Molecular Formula: C32H36N2O5
Molecular Weight: 528.65
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3cc(C)cc(C)c3c2-c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C32H36N2O5/c1-4-5-6-7-8-9-10-11-12-13-24-30(35)29-28(32(37)31(24)36)27(22-14-16-23(17-15-22)34(38)39)26-21(3)18-20(2)19-25(26)33-29/h14-19,36H,4-13H2,1-3H3
Standard InChI Key: NAKQBKLHAHQLSH-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 528.65 | Molecular Weight (Monoisotopic): 528.2624 | AlogP: 8.54 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.40 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.46 | CX Basic pKa: 2.04 | CX LogP: 8.97 | CX LogD: 7.04 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.05 |
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):