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ID: ALA3326326
Max Phase: Preclinical
Molecular Formula: C20H21ClN2O5
Molecular Weight: 404.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(=O)c3cc(Cl)cc(NCC[C@H](O)CO)c3o2)c1N
Standard InChI: InChI=1S/C20H21ClN2O5/c1-27-17-4-2-3-13(19(17)22)18-9-16(26)14-7-11(21)8-15(20(14)28-18)23-6-5-12(25)10-24/h2-4,7-9,12,23-25H,5-6,10,22H2,1H3/t12-/m0/s1
Standard InChI Key: TUBCJAVHOZSHBP-LBPRGKRZSA-N
Associated Targets(Human)
HT-29 80576 Activities
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: 404.85 | Molecular Weight (Monoisotopic): 404.1139 | AlogP: 2.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.95 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.89 | CX LogP: 0.80 | CX LogD: 0.80 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: 0.34 |
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):