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ID: ALA4578072
Max Phase: Preclinical
Molecular Formula: C12H14O3S
Molecular Weight: 238.31
Molecule Type: Unknown
Associated Items:
Representations Canonical SMILES: C=C/C(C)=C/[C@@]1(C)SC(=O)C(C(C)=O)=C1O
Standard InChI: InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,14H,1H2,2-4H3/b7-6+/t12-/m1/s1
Standard InChI Key: UBMUOEDBRIIXFH-NNNHXZLVSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Properties Molecular Weight: 238.31Molecular Weight (Monoisotopic): 238.0664AlogP: 2.55#Rotatable Bonds: 3Polar Surface Area: 54.37Molecular Species: ACIDHBA: 4HBD: 1#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 1.88CX Basic pKa: CX LogP: 2.07CX LogD: -1.46Aromatic Rings: 0Heavy Atoms: 16QED Weighted: 0.61Np Likeness Score: 1.66
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 ]
