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ID: ALA373005
Max Phase: Preclinical
Molecular Formula: C11H16O2S
Molecular Weight: 212.31
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC1=C(O)C(C)(CC2CCC2)SC1=O
Standard InChI: InChI=1S/C11H16O2S/c1-7-9(12)11(2,14-10(7)13)6-8-4-3-5-8/h8,12H,3-6H2,1-2H3
Standard InChI Key: UBWZCIIOPDQJRF-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 212.31Molecular Weight (Monoisotopic): 212.0871AlogP: 3.04#Rotatable Bonds: 2Polar Surface Area: 37.30Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 0HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 7.12CX Basic pKa: CX LogP: 2.64CX LogD: 2.17Aromatic Rings: 0Heavy Atoms: 14QED Weighted: 0.76Np Likeness Score: 0.99
References 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 ]
