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ID: ALA4569473
Max Phase: Preclinical
Molecular Formula: C26H28O2S
Molecular Weight: 404.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(-c3ccccc3)cc2)=C1O
Standard InChI: InChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,27H,1,8-10,13H2,2-3H3/b19-18+/t26-/m1/s1
Standard InChI Key: FWXMHRCIIMNBHH-FRFCEVEYSA-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: 404.58 | Molecular Weight (Monoisotopic): 404.1810 | AlogP: 7.04 | #Rotatable Bonds: 8 |
| 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: 6.93 | CX Basic pKa: | CX LogP: 7.11 | CX LogD: 6.51 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: 0.89 |
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):