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ID: ALA4466572
Max Phase: Preclinical
Molecular Formula: C25H15Br2NO2
Molecular Weight: 521.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(Br)cc1)c1oc2ccc(Br)cc2c1/C=C/c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C25H15Br2NO2/c26-17-8-5-15(6-9-17)24(29)25-20(21-13-18(27)10-12-23(21)30-25)11-7-16-14-28-22-4-2-1-3-19(16)22/h1-14,28H/b11-7+
Standard InChI Key: NWRWQIOAVQJBHE-YRNVUSSQSA-N
Associated Targets(non-human)
Proteus vulgaris 5823 Activities
Escherichia coli 133304 Activities
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Bacillus spizizenii 1898 Activities
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Staphylococcus aureus 210822 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: 521.21 | Molecular Weight (Monoisotopic): 518.9470 | AlogP: 7.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.00 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.49 | CX LogD: 7.49 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.25 | Np Likeness Score: -0.20 |
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):