ID: ALA5199662
Chembl Id: CHEMBL5199662
PubChem CID: 141883912
Max Phase: Preclinical
Molecular Formula: C21H12F2O4
Molecular Weight: 366.32
Associated Items:
Canonical SMILES: Cc1cc(C=O)ccc1-c1c2cc(F)c(=O)cc-2oc2cc(O)c(F)cc12
Standard InChI: InChI=1S/C21H12F2O4/c1-10-4-11(9-24)2-3-12(10)21-13-5-15(22)17(25)7-19(13)27-20-8-18(26)16(23)6-14(20)21/h2-9,25H,1H3
Standard InChI Key: XSXNEFJVZFDGBV-UHFFFAOYSA-N
| 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: | 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: 366.32 | Molecular Weight (Monoisotopic): 366.0704 | AlogP: 4.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.37 | CX Basic pKa: 1.90 | CX LogP: 3.92 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: 0.33 |
| 1. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099] [10.1016/j.ejmech.2020.112940] |
Source(1):
