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ID: ALA3326325
Max Phase: Preclinical
Molecular Formula: C19H19ClN2O4
Molecular Weight: 374.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCCCO)c3o2)c1N
Standard InChI: InChI=1S/C19H19ClN2O4/c1-25-16-5-2-4-12(18(16)21)17-10-15(24)13-8-11(20)9-14(19(13)26-17)22-6-3-7-23/h2,4-5,8-10,22-23H,3,6-7,21H2,1H3
Standard InChI Key: OOYIVHVYYYOCHB-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
HT-29 80576 Activities
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A-375 9258 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Dual specificity mitogen-activated protein kinase kinase MEK1/2 15 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 374.82 | Molecular Weight (Monoisotopic): 374.1033 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 97.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.90 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 0.04 |
References
| 1. Redwan IN, Dyrager C, Solano C, Fernández de Trocóniz G, Voisin L, Bliman D, Meloche S, Grøtli M.. (2014) Towards the development of chromone-based MEK1/2 modulators., 85 [PMID:25078316] [10.1016/j.ejmech.2014.07.018] |
Source
Source(1):