| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531860
Max Phase: Preclinical
Molecular Formula: C14H18N4O3S
Molecular Weight: 322.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1OCC(=O)NCCN=[N+]=[N-]
Standard InChI: InChI=1S/C14H18N4O3S/c1-4-10(2)8-14(3)11(7-13(20)22-14)21-9-12(19)16-5-6-17-18-15/h4,7-8H,1,5-6,9H2,2-3H3,(H,16,19)/b10-8+/t14-/m1/s1
Standard InChI Key: GUFIEOGGCSKHND-QSYFUGGGSA-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 |
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Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 322.39 | Molecular Weight (Monoisotopic): 322.1100 | AlogP: 2.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.29 | CX LogD: 1.17 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.24 | Np Likeness Score: 0.67 |
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):