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ID: ALA4522995
Max Phase: Preclinical
Molecular Formula: C30H34O5
Molecular Weight: 474.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc1Oc1cc(ccc1OC)CCC(OC(=O)CCc1ccccc1)CCCC2
Standard InChI: InChI=1S/C30H34O5/c1-32-26-17-13-23-10-6-7-11-25(34-30(31)19-15-22-8-4-3-5-9-22)16-12-24-14-18-27(33-2)29(21-24)35-28(26)20-23/h3-5,8-9,13-14,17-18,20-21,25H,6-7,10-12,15-16,19H2,1-2H3
Standard InChI Key: WNASINQOVIICAU-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Mycobacterium tuberculosis 203094 Activities
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Enterococcus faecalis 29875 Activities
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Staphylococcus aureus 210822 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus pneumoniae 31063 Activities
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Bacillus subtilis 32866 Activities
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Acinetobacter baumannii 41033 Activities
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Escherichia coli 133304 Activities
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Burkholderia cepacia 649 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Proteus vulgaris 5823 Activities
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Pseudomonas aeruginosa 123386 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: 474.60 | Molecular Weight (Monoisotopic): 474.2406 | AlogP: 6.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: 0.91 |
References
| 1. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D.. (2016) Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives., 26 (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075] |
Source
Source(1):