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ID: ALA4458874
Max Phase: Preclinical
Molecular Formula: C20H23BrO2S
Molecular Weight: 407.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Br)cc2)=C1O
Standard InChI: InChI=1S/C20H23BrO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,22H,1,5-8H2,2-3H3/b14-13+/t20-/m1/s1
Standard InChI Key: CFZCXAQCNBNYJY-FBRRREGBSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
3-oxoacyl-[acyl-carrier-protein] synthase 2 80 Activities
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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: 407.37 | Molecular Weight (Monoisotopic): 406.0602 | AlogP: 6.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.79 | CX Basic pKa: | CX LogP: 6.23 | CX LogD: 5.53 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: 1.05 |
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):