ID: ALA3183938
Chembl Id: CHEMBL3183938
PubChem CID: 869662
Max Phase: Preclinical
Molecular Formula: C21H18N2O3
Molecular Weight: 346.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1
Standard InChI: InChI=1S/C21H18N2O3/c1-26-19-12-5-9-16(13-19)21(25)23-18-11-6-10-17(14-18)22-20(24)15-7-3-2-4-8-15/h2-14H,1H3,(H,22,24)(H,23,25)
Standard InChI Key: OZBQDKIFIYHBDV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 346.39 | Molecular Weight (Monoisotopic): 346.1317 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.10 |
| 1. PubChem BioAssay data set, |
| 2. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE.. (2014) Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold., 24 (16): [PMID:25017033] [10.1016/j.bmcl.2014.06.032] |
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