ID: ALA3884123
Chembl Id: CHEMBL3884123
Cas Number: 25186-77-0
PubChem CID: 179447
Max Phase: Preclinical
Molecular Formula: C15H8O5
Molecular Weight: 268.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(O)c2c(c1)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C15H8O5/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H,(H,19,20)
Standard InChI Key: ICBHXKIMYNFEIB-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: 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: 268.22 | Molecular Weight (Monoisotopic): 268.0372 | AlogP: 1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.41 | CX Basic pKa: ┄ | CX LogP: 2.92 | CX LogD: -0.54 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.70 | Np Likeness Score: 0.87 |
| 1. Zheng Y, Li X, Pagare PP, Yuan Y, Wang XY, Zhang Y.. (2017) Design, synthesis, and characterization of rhein analogs as novel inhibitors of scavenger receptor A., 27 (1): [PMID:27884693] [10.1016/j.bmcl.2016.11.029] |
Source(1):
