| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4539492
Max Phase: Preclinical
Molecular Formula: C30H32FN5O5S2
Molecular Weight: 625.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)=C1O
Standard InChI: InChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,34,37H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t30-/m1/s1
Standard InChI Key: FUYRNIKRQJPPTD-DKZDZWEYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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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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: 625.75 | Molecular Weight (Monoisotopic): 625.1829 | AlogP: 5.29 | #Rotatable Bonds: 13 |
| Polar Surface Area: 143.28 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.37 | CX Basic pKa: 0.12 | CX LogP: 4.49 | CX LogD: 3.31 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -0.92 |
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):