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ID: ALA4286297
Max Phase: Preclinical
Molecular Formula: C27H20BrN3O
Molecular Weight: 482.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCc1cc2c3ccccc3n(Cc3ccc(Br)cc3)c2c(-c2c[nH]c3ccccc23)n1
Standard InChI: InChI=1S/C27H20BrN3O/c28-18-11-9-17(10-12-18)15-31-25-8-4-2-6-21(25)22-13-19(16-32)30-26(27(22)31)23-14-29-24-7-3-1-5-20(23)24/h1-14,29,32H,15-16H2
Standard InChI Key: IAAZJRWPNRPQBJ-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Bacillus cereus 7522 Activities
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Ralstonia solanacearum 520 Activities
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Calf thymus DNA 4845 Activities
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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: 482.38 | Molecular Weight (Monoisotopic): 481.0790 | AlogP: 6.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.84 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 6.04 | CX LogD: 6.04 |
| Aromatic Rings: 6 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.24 |
References
| 1. Dai J, Dan W, Li N, Wang J.. (2018) Computer-aided drug discovery: Novel 3,9-disubstituted eudistomin U derivatives as potent antibacterial agents., 157 [PMID:30099255] [10.1016/j.ejmech.2018.08.001] |
Source
Source(1):