| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4581882
Max Phase: Preclinical
Molecular Formula: C18H16O5S
Molecular Weight: 344.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)c2ccccc2C(=O)O)=C1O
Standard InChI: InChI=1S/C18H16O5S/c1-4-10(2)9-18(3)15(20)13(17(23)24-18)14(19)11-7-5-6-8-12(11)16(21)22/h4-9,20H,1H2,2-3H3,(H,21,22)/b10-9+/t18-/m1/s1
Standard InChI Key: KWICZQKLYJMVHS-QZEKMECESA-N
Associated Targets(non-human)
Francisella tularensis 38 Activities
Mycobacterium tuberculosis 203094 Activities
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Burkholderia pseudomallei 576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Yersinia pestis 750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 344.39 | Molecular Weight (Monoisotopic): 344.0718 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.39 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: -3.25 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: 0.93 |
References
| 1. Bommineni GR, Kapilashrami K, Cummings JE, Lu Y, Knudson SE, Gu C, Walker SG, Slayden RA, Tonge PJ.. (2016) Thiolactomycin-Based Inhibitors of Bacterial β-Ketoacyl-ACP Synthases with in Vivo Activity., 59 (11): [PMID:27187871] [10.1021/acs.jmedchem.6b00236] |
Source
Source(1):