| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183641
Max Phase: Preclinical
Molecular Formula: C19H16O7
Molecular Weight: 356.33
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)c2c(O)c3ccccc3oc2=O)cc(OC)c1OC
Standard InChI: InChI=1S/C19H16O7/c1-23-13-8-10(9-14(24-2)18(13)25-3)16(20)15-17(21)11-6-4-5-7-12(11)26-19(15)22/h4-9,21H,1-3H3
Standard InChI Key: ZWTNESRLLFPTOB-UHFFFAOYSA-N
Associated Targets(non-human)
Urease 750 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 356.33 | Molecular Weight (Monoisotopic): 356.0896 | AlogP: 2.76 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.20 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.72 | CX Basic pKa: | CX LogP: 1.90 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 0.32 |
References
| 1. Yang W, Feng Q, Peng Z, Wang G.. (2022) An overview on the synthetic urease inhibitors with structure-activity relationship and molecular docking., 234 [PMID:35305460] [10.1016/j.ejmech.2022.114273] |
Source
Source(1):