ID: ALA4090722
Max Phase: Preclinical
Molecular Formula: C16H14O5
Molecular Weight: 286.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)Cc1ccc(Oc2ccc(CC(=O)O)cc2)cc1
Standard InChI: InChI=1S/C16H14O5/c17-15(18)9-11-1-5-13(6-2-11)21-14-7-3-12(4-8-14)10-16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
Standard InChI Key: OYEFCNZDQGBNKU-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: Small molecule | 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: 286.28 | Molecular Weight (Monoisotopic): 286.0841 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: -3.83 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.85 | Np Likeness Score: -0.13 |
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source(1):
