| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1093764
Max Phase: Preclinical
Molecular Formula: C24H20N2O8
Molecular Weight: 464.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c2c(O)c(/C=N/CC/N=C/c3c(O)cc4oc(C)cc(=O)c4c3O)c(O)cc2o1
Standard InChI: InChI=1S/C24H20N2O8/c1-11-5-17(29)21-19(33-11)7-15(27)13(23(21)31)9-25-3-4-26-10-14-16(28)8-20-22(24(14)32)18(30)6-12(2)34-20/h5-10,27-28,31-32H,3-4H2,1-2H3/b25-9+,26-10+
Standard InChI Key: BMCOAKZTSIJYSU-ZZULHHKVSA-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: 464.43 | Molecular Weight (Monoisotopic): 464.1220 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 166.06 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.78 | CX Basic pKa: 4.59 | CX LogP: 3.31 | CX LogD: 0.56 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.26 | Np Likeness Score: 0.63 |
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):