| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5281878
Max Phase: Preclinical
Molecular Formula: C30H33BrN2O5
Molecular Weight: 581.51
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C2=C(Nc3ccc(Br)cc3C2c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C30H33BrN2O5/c1-2-3-4-5-6-7-8-9-10-11-22-28(34)27-26(30(36)29(22)35)25(19-12-15-21(16-13-19)33(37)38)23-18-20(31)14-17-24(23)32-27/h12-18,25,32,35H,2-11H2,1H3
Standard InChI Key: VAJZGRYKZXBFLV-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 |
|---|
Properties
| Molecular Weight: 581.51 | Molecular Weight (Monoisotopic): 580.1573 | AlogP: 8.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 109.54 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.15 | CX Basic pKa: | CX LogP: 8.39 | CX LogD: 6.16 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.11 | Np Likeness Score: 0.08 |
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):