ID: ALA5268839
Chembl Id: CHEMBL5268839
Max Phase: Preclinical
Molecular Formula: C23H30BrNO3
Molecular Weight: 448.40
Associated Items:
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2ccc(Br)cc2)C1=O
Standard InChI: InChI=1S/C23H30BrNO3/c1-2-3-4-5-6-7-8-9-10-11-19-22(27)20(16-21(26)23(19)28)25-18-14-12-17(24)13-15-18/h12-16,25,28H,2-11H2,1H3
Standard InChI Key: IVIKOZNYQDMTMM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 448.40 | Molecular Weight (Monoisotopic): 447.1409 | AlogP: 6.63 | #Rotatable Bonds: 12 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.58 | CX Basic pKa: | CX LogP: 7.03 | CX LogD: 5.21 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: 0.72 |
| 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] |
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