ID: ALA5220064
Chembl Id: CHEMBL5220064
Cas Number: 1573547-53-1
PubChem CID: 75124018
Max Phase: Preclinical
Molecular Formula: C17H16O4
Molecular Weight: 284.31
Associated Items:
Canonical SMILES: COc1ccccc1C(=O)CC(=O)c1ccc(C)cc1O
Standard InChI: InChI=1S/C17H16O4/c1-11-7-8-12(14(18)9-11)15(19)10-16(20)13-5-3-4-6-17(13)21-2/h3-9,18H,10H2,1-2H3
Standard InChI Key: KBFVXXLQSIZKNK-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: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
| Molecular Weight: 284.31 | Molecular Weight (Monoisotopic): 284.1049 | AlogP: 3.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.98 | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -0.15 |
| 1. Zhang Y, Hu Z, Zhang J, Ren C, Wang Y.. (2022) Dual-target inhibitors of indoleamine 2, 3 dioxygenase 1 (Ido1): A promising direction in cancer immunotherapy., 238 [PMID:35696861] [10.1016/j.ejmech.2022.114524] |
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