| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5276536
Max Phase: Preclinical
Molecular Formula: C16H14O4
Molecular Weight: 270.28
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1O)OC(c1ccccc1)CC2=O
Standard InChI: InChI=1S/C16H14O4/c1-19-16-7-11-12(17)8-14(10-5-3-2-4-6-10)20-15(11)9-13(16)18/h2-7,9,14,18H,8H2,1H3
Standard InChI Key: WCXMGPNELNHROM-UHFFFAOYSA-N
Associated Targets(non-human)
Sortase A 641 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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: 270.28 | Molecular Weight (Monoisotopic): 270.0892 | AlogP: 3.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 2.63 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 1.31 |
References
| 1. Sapra R, Rajora AK, Kumar P, Maurya GP, Pant N, Haridas V.. (2021) Chemical Biology of Sortase A Inhibition: A Gateway to Anti-infective Therapeutic Agents., 64 (18.0): [PMID:34516107] [10.1021/acs.jmedchem.1c00386] |
Source
Source(1):