| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266884
Max Phase: Preclinical
Molecular Formula: C30H31BrN2O5
Molecular Weight: 579.49
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccc(Br)cc3c2-c2ccc([N+](=O)[O-])cc2)C1=O
Standard InChI: InChI=1S/C30H31BrN2O5/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/h12-18,35H,2-11H2,1H3
Standard InChI Key: WHSCPZVQPSKBEP-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
Associated Targets(non-human)
J774.A1 2436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
H9c2 3506 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 579.49 | Molecular Weight (Monoisotopic): 578.1416 | AlogP: 8.68 | #Rotatable Bonds: 12 |
| Polar Surface Area: 110.40 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.04 | CX Basic pKa: 0.29 | CX LogP: 8.72 | CX LogD: 6.38 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.04 |
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):