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ID: ALA251749
Max Phase: Preclinical
Molecular Formula: C10H12O2S
Molecular Weight: 196.27
Molecule Type: Small molecule
Associated Items:
ID: ALA251749
Max Phase: Preclinical
Molecular Formula: C10H12O2S
Molecular Weight: 196.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C=C1O
Standard InChI: InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4-6,11H,1H2,2-3H3/b7-6+/t10-/m1/s1
Standard InChI Key: KTIHHBYQAPHEJW-VQCYPWCPSA-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: 196.27 | Molecular Weight (Monoisotopic): 196.0558 | AlogP: 2.59 | #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: 6.91 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 1.54 |
Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.69 | Np Likeness Score: 1.88 |
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] |
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