| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274536
Max Phase: Preclinical
Molecular Formula: C25H30O6
Molecular Weight: 426.51
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=C[C@]2(C)C[C@@]34CC[C@@H]5[C@H](C=CC(=O)C5(C)C)[C@]35OC[C@]14[C@](C)(CC2=O)O5
Standard InChI: InChI=1S/C25H30O6/c1-20(2)14-8-9-23-12-21(3)10-16(19(28)29-5)24(23)13-30-25(23,15(14)6-7-17(20)26)31-22(24,4)11-18(21)27/h6-7,10,14-15H,8-9,11-13H2,1-5H3/t14-,15+,21-,22+,23-,24-,25-/m1/s1
Standard InChI Key: AWOOBYGOLNUCSH-KMFYNREBSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
MecA 155 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 426.51 | Molecular Weight (Monoisotopic): 426.2042 | AlogP: 3.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.77 | CX LogD: 3.77 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: 2.03 |
References
| 1. Shalaby MW, Dokla EME, Serya RAT, Abouzid KAM.. (2020) Penicillin binding protein 2a: An overview and a medicinal chemistry perspective., 199 [PMID:32442851] [10.1016/j.ejmech.2020.112312] |
Source
Source(1):