| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4871381
Max Phase: Preclinical
Molecular Formula: C32H30N2O6
Molecular Weight: 538.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(CCCN3CCCC3=O)cc2)cc1
Standard InChI: InChI=1S/C32H30N2O6/c1-38-23-16-14-22(15-17-23)33-31(36)30-27(28-29(40-30)24-7-2-3-8-25(24)39-32(28)37)21-12-10-20(11-13-21)6-4-18-34-19-5-9-26(34)35/h2-3,7-8,10-17,27,30H,4-6,9,18-19H2,1H3,(H,33,36)/t27-,30-/m0/s1
Standard InChI Key: GHBDBTVKTLLIOR-FIBWVYCGSA-N
Associated Targets(Human)
L02 4864 Activities
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MecA 155 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 538.60 | Molecular Weight (Monoisotopic): 538.2104 | AlogP: 4.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.65 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -0.40 |
References
| 1. Lv N, Kong Q, Zhang H, Li J.. (2021) Discovery of novel Staphylococcus aureus penicillin binding protein 2a inhibitors by multistep virtual screening and biological evaluation., 41 [PMID:33811991] [10.1016/j.bmcl.2021.128001] |
Source
Source(1):