| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4879273
Max Phase: Preclinical
Molecular Formula: C33H36N4O6
Molecular Weight: 584.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2
Standard InChI: InChI=1S/C33H36N4O6/c1-19(38)37-26-11-9-20-15-29(41-2)32(42-3)33(43-4)31(20)23-10-12-27(28(39)16-24(23)26)36-18-30(40)34-14-13-21-17-35-25-8-6-5-7-22(21)25/h5-8,10,12,15-17,26,35H,9,11,13-14,18H2,1-4H3,(H,34,40)(H,36,39)(H,37,38)/t26-/m0/s1
Standard InChI Key: QKQFHZUYBPEJEM-SANMLTNESA-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: Yes | 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: 584.67 | Molecular Weight (Monoisotopic): 584.2635 | AlogP: 4.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 130.78 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.34 | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: 0.00 |
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):