ID: ALA322740
Max Phase: Preclinical
Molecular Formula: C11H14O2S
Molecular Weight: 210.30
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Rac-Thiolactomycin
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C/C(C)=C/C1(C)SC(O)=C(C)C1=O
Standard InChI: InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,13H,1H2,2-4H3/b7-6+
Standard InChI Key: HGCGJTZCWZFGBT-VOTSOKGWSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 210.30 | Molecular Weight (Monoisotopic): 210.0715 | AlogP: 2.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.61 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 2.52 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 1.65 |
| 1. Kim P, Zhang YM, Shenoy G, Nguyen QA, Boshoff HI, Manjunatha UH, Goodwin MB, Lonsdale J, Price AC, Miller DJ, Duncan K, White SW, Rock CO, Barry CE, Dowd CS.. (2006) Structure-activity relationships at the 5-position of thiolactomycin: an intact (5R)-isoprene unit is required for activity against the condensing enzymes from Mycobacterium tuberculosis and Escherichia coli., 49 (1): [PMID:16392800] [10.1021/jm050825p] |
Source(1):
