ID: ALA5220107
Chembl Id: CHEMBL5220107
Cas Number: 303148-58-5
PubChem CID: 1471805
Max Phase: Preclinical
Molecular Formula: C17H11BrO3S
Molecular Weight: 375.24
Associated Items:
Canonical SMILES: CC1=C(CC(=O)c2sccc2Br)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C17H11BrO3S/c1-9-12(8-14(19)17-13(18)6-7-22-17)16(21)11-5-3-2-4-10(11)15(9)20/h2-7H,8H2,1H3
Standard InChI Key: PDFKFXFZHYHCIS-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: | 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: 375.24 | Molecular Weight (Monoisotopic): 373.9612 | AlogP: 4.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.55 | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.18 |
| 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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