ID: ALA2068817
Chembl Id: CHEMBL2068817
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1CN(C(C)=O)c1cnccc1Oc1ccccc1
Standard InChI: InChI=1S/C21H20N2O3/c1-16(24)23(15-17-8-6-7-11-20(17)25-2)19-14-22-13-12-21(19)26-18-9-4-3-5-10-18/h3-14H,15H2,1-2H3
Standard InChI Key: DHZBNHMEIOBPAE-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: 348.40 | Molecular Weight (Monoisotopic): 348.1474 | AlogP: 4.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 51.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.27 | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
| 1. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
| 2. Banister SD, Beinat C, Wilkinson SM, Shen B, Bartoli C, Selleri S, Da Pozzo E, Martini C, Chin FT, Kassiou M.. (2015) Ether analogues of DPA-714 with subnanomolar affinity for the translocator protein (TSPO)., 93 [PMID:25725375] [10.1016/j.ejmech.2015.02.004] |
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