ID: ALA5285114
Chembl Id: CHEMBL5285114
Max Phase: Preclinical
Molecular Formula: C8H7FO2
Molecular Weight: 154.14
Associated Items:
Canonical SMILES: Cc1ccc(F)cc1C(=O)O
Standard InChI: InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
Standard InChI Key: JVBLXLBINTYFPR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 154.14 | Molecular Weight (Monoisotopic): 154.0430 | AlogP: 1.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.62 | CX Basic pKa: ┄ | CX LogP: 2.29 | CX LogD: -1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
| 1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P.. (2021) A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism., 217 [PMID:33756126] [10.1016/j.ejmech.2021.113379] |
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