| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525965
Max Phase: Preclinical
Molecular Formula: C12H14O4S
Molecular Weight: 254.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(=O)OC)=C1O
Standard InChI: InChI=1S/C12H14O4S/c1-5-7(2)6-12(3)9(13)8(10(14)16-4)11(15)17-12/h5-6,13H,1H2,2-4H3/b7-6+/t12-/m1/s1
Standard InChI Key: XPJSICDWCDWANR-NNNHXZLVSA-N
Associated Targets(non-human)
Francisella tularensis 38 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Burkholderia pseudomallei 576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Yersinia pestis 750 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 254.31 | Molecular Weight (Monoisotopic): 254.0613 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.20 | CX Basic pKa: | CX LogP: 2.12 | CX LogD: -1.41 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: 1.50 |
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):