ID: ALA4469518
Chembl Id: CHEMBL4469518
Cas Number: 7473-71-4
PubChem CID: 344026
Max Phase: Preclinical
Molecular Formula: C16H10O3
Molecular Weight: 250.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)c1ccc2c(c1)-c1ccccc1C(=O)C2=O
Standard InChI: InChI=1S/C16H10O3/c1-9(17)10-6-7-13-14(8-10)11-4-2-3-5-12(11)15(18)16(13)19/h2-8H,1H3
Standard InChI Key: PWIQTGILSVGIFX-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: 250.25 | Molecular Weight (Monoisotopic): 250.0630 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.21 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.58 | Np Likeness Score: -0.02 |
| 1. (2013) Chemical agents for the prevention of inhibition or tumor metastasis, |
Source(1):
