| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4552135
Max Phase: Preclinical
Molecular Formula: C23H34N4O5S
Molecular Weight: 478.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)[C@H](O)C(C)(C)CO)nn2)=C1O
Standard InChI: InChI=1S/C23H34N4O5S/c1-6-15(2)11-23(5)18(29)17(21(32)33-23)9-7-8-10-27-13-16(25-26-27)12-24-20(31)19(30)22(3,4)14-28/h6,11,13,19,28-30H,1,7-10,12,14H2,2-5H3,(H,24,31)/b15-11+/t19-,23+/m0/s1
Standard InChI Key: XQUGASXMFFFRGB-CMHIYEAFSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Yersinia pestis 750 Activities
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Staphylococcus aureus 210822 Activities
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Francisella tularensis 38 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: 478.62 | Molecular Weight (Monoisotopic): 478.2250 | AlogP: 2.42 | #Rotatable Bonds: 12 |
| Polar Surface Area: 137.57 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.39 | CX Basic pKa: 0.08 | CX LogP: 1.74 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: 0.26 |
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):