| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA185844
Max Phase: Preclinical
Molecular Formula: C18H14O5
Molecular Weight: 310.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(C(=O)Oc2cc3occc3cc2C(C)=O)c1
Standard InChI: InChI=1S/C18H14O5/c1-11(19)15-9-12-6-7-22-16(12)10-17(15)23-18(20)13-4-3-5-14(8-13)21-2/h3-10H,1-2H3
Standard InChI Key: XOMHUIIKDQJKMR-UHFFFAOYSA-N
Associated Targets(non-human)
Protein-tyrosine phosphatase 1B 163 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 310.31 | Molecular Weight (Monoisotopic): 310.0841 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -0.08 |
References
| 1. Dixit M, Tripathi BK, Srivastava AK, Goel A.. (2005) Synthesis of functionalized acetophenones as protein tyrosine phosphatase 1B inhibitors., 15 (14): [PMID:15951172] [10.1016/j.bmcl.2005.05.024] |
Source
Source(1):