| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272690
Max Phase: Preclinical
Molecular Formula: C32H35NO5
Molecular Weight: 513.63
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc(C(=O)OC)cc2)C1=O
Standard InChI: InChI=1S/C32H35NO5/c1-3-4-5-6-7-8-9-10-11-15-24-29(34)28-27(31(36)30(24)35)26(23-14-12-13-16-25(23)33-28)21-17-19-22(20-18-21)32(37)38-2/h12-14,16-20,35H,3-11,15H2,1-2H3
Standard InChI Key: YHLIMKKHQHLIKB-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: 513.63 | Molecular Weight (Monoisotopic): 513.2515 | AlogP: 7.80 | #Rotatable Bonds: 12 |
| Polar Surface Area: 93.56 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.42 | CX Basic pKa: 1.30 | CX LogP: 8.01 | CX LogD: 6.04 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.20 | Np Likeness Score: 0.37 |
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):