ID: ALA4749687
Chembl Id: CHEMBL4749687
PubChem CID: 141488542
Max Phase: Preclinical
Molecular Formula: C16H12ClFN2O2
Molecular Weight: 318.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c2c1
Standard InChI: InChI=1S/C16H12ClFN2O2/c1-8-4-13(19-9-2-3-12(18)11(17)6-9)10-7-15(16(21)22)20-14(10)5-8/h2-7,19-20H,1H3,(H,21,22)
Standard InChI Key: IAGWIYKLCVSDPK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 318.74 | Molecular Weight (Monoisotopic): 318.0571 | AlogP: 4.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 65.12 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.66 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 1.03 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.65 | Np Likeness Score: -1.48 |
| 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] |
Source(1):
