ID: ALA4790494
Chembl Id: CHEMBL4790494
PubChem CID: 162668823
Max Phase: Preclinical
Molecular Formula: C17H13ClFN3O3
Molecular Weight: 361.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
Standard InChI: InChI=1S/C17H13ClFN3O3/c1-8(23)20-10-5-14(21-9-2-3-13(19)12(18)4-9)11-7-16(17(24)25)22-15(11)6-10/h2-7,21-22H,1H3,(H,20,23)(H,24,25)
Standard InChI Key: KRWXYKDPRWWBMQ-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 |
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| Molecular Weight: 361.76 | Molecular Weight (Monoisotopic): 361.0629 | AlogP: 4.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.22 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.65 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: -0.25 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.56 |
| 1. Cui G,Lai F,Wang X,Chen X,Xu B. (2020) Design, synthesis and biological evaluation of indole-2-carboxylic acid derivatives as IDO1/TDO dual inhibitors., 188 [PMID:31881488] [10.1016/j.ejmech.2019.111985] |
| 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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