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ID: ALA5289918
Max Phase: Preclinical
Molecular Formula: C31H34N2O6
Molecular Weight: 530.62
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccc(OC)cc3c2-c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C31H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-23-29(34)28-27(31(36)30(23)35)26(20-13-15-21(16-14-20)33(37)38)24-19-22(39-2)17-18-25(24)32-28/h13-19,35H,3-12H2,1-2H3
Standard InChI Key: SKWZUJWCTRRYRT-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: 530.62 | Molecular Weight (Monoisotopic): 530.2417 | AlogP: 7.93 | #Rotatable Bonds: 13 |
| Polar Surface Area: 119.63 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.26 | CX Basic pKa: 1.23 | CX LogP: 7.79 | CX LogD: 5.66 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.10 |
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):