ID: ALA4756155
Chembl Id: CHEMBL4756155
PubChem CID: 132938162
Max Phase: Preclinical
Molecular Formula: C16H7ClFN3O2
Molecular Weight: 327.70
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(F)c(Cl)c1
Standard InChI: InChI=1S/C16H7ClFN3O2/c17-11-7-8(5-6-12(11)18)21-14-13(19-20-21)15(22)9-3-1-2-4-10(9)16(14)23/h1-7H
Standard InChI Key: ATRDTBIVIKQMFW-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: Unknown | 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: 327.70 | Molecular Weight (Monoisotopic): 327.0211 | AlogP: 2.84 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -1.58 |
| 1. Pan S,Zhou Y,Wang Q,Wang Y,Tian C,Wang T,Huang L,Nan J,Li L,Yang S. (2020) Discovery and structure-activity relationship studies of 1-aryl-1H-naphtho[2,3-d][1,2,3]triazole-4,9-dione derivatives as potent dual inhibitors of indoleamine 2,3-dioxygenase 1 (IDO1) and trytophan 2,3-dioxygenase (TDO)., 207 [PMID:32871341] [10.1016/j.ejmech.2020.112703] |
| 2. 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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