| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1093763
Max Phase: Preclinical
Molecular Formula: C27H26N2O8
Molecular Weight: 506.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(/C=N/CCC/N=C/c2c(O)cc3oc(C)cc(=O)c3c2OC)c(O)cc2oc(C)cc(=O)c12
Standard InChI: InChI=1S/C27H26N2O8/c1-14-8-20(32)24-22(36-14)10-18(30)16(26(24)34-3)12-28-6-5-7-29-13-17-19(31)11-23-25(27(17)35-4)21(33)9-15(2)37-23/h8-13,30-31H,5-7H2,1-4H3/b28-12+,29-13+
Standard InChI Key: XNJIACKCKHWVLE-UUYAOZHUSA-N
Associated Targets(non-human)
Staphylococcus capitis 242 Activities
Escherichia coli 133304 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: Small molecule | 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: 506.51 | Molecular Weight (Monoisotopic): 506.1689 | AlogP: 3.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 144.06 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.20 | CX Basic pKa: 5.95 | CX LogP: 1.93 | CX LogD: 0.07 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: 0.59 |
References
| 1. Amin R, Krammer B, Abdel-Kader N, Verwanger T, El-Ansary A.. (2010) Antibacterial effect of some benzopyrone derivatives., 45 (1): [PMID:19896248] [10.1016/j.ejmech.2009.10.001] |
Source
Source(1):