ID: ALA4085741
Chembl Id: CHEMBL4085741
Cas Number: 1953-70-4
PubChem CID: 291217
Max Phase: Preclinical
Molecular Formula: C17H12O3
Molecular Weight: 264.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC1=C(c2ccccc2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C17H12O3/c1-11(18)20-17-14-10-6-5-9-13(14)16(19)15(17)12-7-3-2-4-8-12/h2-10H,1H3
Standard InChI Key: XNQAVGYQNUHSKL-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 264.28 | Molecular Weight (Monoisotopic): 264.0786 | AlogP: 3.31 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: 0.57 |
| 1. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM.. (2017) Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions., 126 [PMID:28011425] [10.1016/j.ejmech.2016.12.029] |
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