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ID: ALA4454338
Max Phase: Preclinical
Molecular Formula: C37H27BrN2O5
Molecular Weight: 659.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1OC
Standard InChI: InChI=1S/C37H27BrN2O5/c1-42-31-17-12-24(21-33(31)43-2)35-25(22-40(39-35)27-7-4-3-5-8-27)13-18-32-34(36(41)23-10-14-26(38)15-11-23)29-16-19-30-28(37(29)45-32)9-6-20-44-30/h3-19,21-22H,20H2,1-2H3/b18-13+
Standard InChI Key: OHBVOWOBWZISLF-QGOAFFKASA-N
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Bacillus spizizenii 1898 Activities
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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: 659.54 | Molecular Weight (Monoisotopic): 658.1103 | AlogP: 8.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.72 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.32 | CX LogP: 8.63 | CX LogD: 8.63 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: -0.18 |
References
| 1. Xu Z, Zhao S, Lv Z, Feng L, Wang Y, Zhang F, Bai L, Deng J.. (2019) Benzofuran derivatives and their anti-tubercular, anti-bacterial activities., 162 [PMID:30448416] [10.1016/j.ejmech.2018.11.025] |
Source
Source(1):