ID: ALA3217795
Chembl Id: CHEMBL3217795
PubChem CID: 54446597
Max Phase: Preclinical
Molecular Formula: C10H10O4
Molecular Weight: 194.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)COC(=O)Cc1ccccc1
Standard InChI: InChI=1S/C10H10O4/c11-9(12)7-14-10(13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
Standard InChI Key: WRYJMEQATCHBRJ-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: 194.19 | Molecular Weight (Monoisotopic): 194.0579 | AlogP: 0.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.80 | CX Basic pKa: ┄ | CX LogP: 1.23 | CX LogD: -2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.72 | Np Likeness Score: -0.27 |
| 1. Cao F, Gamble AB, Kim H, Onagi H, Gresser MJ, Kerr J, Easton CJ. (2011) Potent and selective inhibitors of human peptidylglycine -amidating monooxygenase, 2 (8): [10.1039/C1MD00079A] |
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