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ID: ALA4473783
Max Phase: Preclinical
Molecular Formula: C18H19ClO2S
Molecular Weight: 334.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)=C1O
Standard InChI: InChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,20H,1,7,10H2,2-3H3/b12-11+/t18-/m1/s1
Standard InChI Key: DBNMGXQYXKTUDM-IENJSVCTSA-N
Associated Targets(non-human)
Francisella tularensis 38 Activities
Mycobacterium tuberculosis 203094 Activities
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Burkholderia pseudomallei 576 Activities
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Yersinia pestis 750 Activities
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Staphylococcus aureus 210822 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: 334.87 | Molecular Weight (Monoisotopic): 334.0794 | AlogP: 5.25 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.38 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: 1.00 |
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):