| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1089759
Max Phase: Preclinical
Molecular Formula: C25H22N2O8
Molecular Weight: 478.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c2c(O)c(/C=N/CCC/N=C/c3c(O)cc4oc(C)cc(=O)c4c3O)c(O)cc2o1
Standard InChI: InChI=1S/C25H22N2O8/c1-12-6-18(30)22-20(34-12)8-16(28)14(24(22)32)10-26-4-3-5-27-11-15-17(29)9-21-23(25(15)33)19(31)7-13(2)35-21/h6-11,28-29,32-33H,3-5H2,1-2H3/b26-10+,27-11+
Standard InChI Key: ITXKYPBYQWDVRN-XCHCQHLDSA-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 |
|---|
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: 478.46 | Molecular Weight (Monoisotopic): 478.1376 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| 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: 5.91 | CX Basic pKa: 5.13 | CX LogP: 2.94 | CX LogD: 0.62 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.24 | Np Likeness Score: 0.61 |
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):