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ID: ALA4634871
Max Phase: Preclinical
Molecular Formula: C25H40O4
Molecular Weight: 404.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)OC1C/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC[C@@]1(C)O
Standard InChI: InChI=1S/C25H40O4/c1-17(7-9-19-18(2)15-22(27)29-19)8-10-21-24(4)13-6-12-23(3,16-26)20(24)11-14-25(21,5)28/h7,15,19-21,26,28H,6,8-14,16H2,1-5H3/b17-7+/t19?,20-,21+,23-,24-,25+/m0/s1
Standard InChI Key: KHIDSVXJRBGIHK-DUTCEVNASA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Staphylococcus saprophyticus 562 Activities
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Staphylococcus capitis 242 Activities
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Staphylococcus warneri 476 Activities
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Staphylococcus simulans 400 Activities
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Staphylococcus lugdunensis 349 Activities
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Staphylococcus haemolyticus 1695 Activities
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Staphylococcus hominis 482 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 Activities
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Enterococcus avium 81 Activities
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Enterococcus casseliflavus 94 Activities
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Enterococcus durans 113 Activities
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Enterococcus gallinarum 172 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: 404.59 | Molecular Weight (Monoisotopic): 404.2927 | AlogP: 4.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.70 | CX Basic pKa: | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: 3.22 |
References
| 1. Bisio A, Schito AM, Pedrelli F, Danton O, Reinhardt JK, Poli G, Tuccinardi T, Bürgi T, De Riccardis F, Giacomini M, Calzia D, Panfoli I, Schito GC, Hamburger M, De Tommasi N.. (2020) Antibacterial and ATP Synthesis Modulating Compounds from Salvia tingitana., 83 (4): [PMID:32182064] [10.1021/acs.jnatprod.9b01024] |
Source
Source(1):