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ID: ALA4525005
Max Phase: Preclinical
Molecular Formula: C36H25BrN2O4
Molecular Weight: 629.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1
Standard InChI: InChI=1S/C36H25BrN2O4/c1-41-28-16-11-23(12-17-28)34-25(22-39(38-34)27-6-3-2-4-7-27)13-19-32-33(35(40)24-9-14-26(37)15-10-24)30-18-20-31-29(36(30)43-32)8-5-21-42-31/h2-20,22H,21H2,1H3/b19-13+
Standard InChI Key: VIDRMSLWKIKVJV-CPNJWEJPSA-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: 629.51 | Molecular Weight (Monoisotopic): 628.0998 | AlogP: 8.86 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.37 | CX LogP: 8.79 | CX LogD: 8.79 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -0.22 |
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):