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ID: ALA5284364
Max Phase: Preclinical
Molecular Formula: C30H32BrNO3
Molecular Weight: 534.49
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc(Br)cc2)C1=O
Standard InChI: InChI=1S/C30H32BrNO3/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(20-16-18-21(31)19-17-20)22-13-11-12-15-24(22)32-27/h11-13,15-19,34H,2-10,14H2,1H3
Standard InChI Key: DZKHQFAXPYTXRW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
J774.A1 2436 Activities
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H9c2 3506 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities
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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 |
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Properties
| Molecular Weight: 534.49 | Molecular Weight (Monoisotopic): 533.1566 | AlogP: 8.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 67.26 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.34 | CX Basic pKa: 1.48 | CX LogP: 8.78 | CX LogD: 6.72 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: 0.35 |
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):