The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
ID: ALA1301122
Max Phase: Preclinical
Molecular Formula: C19H18O7
Molecular Weight: 358.35
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: O=C(O)COc1ccc(C(=O)Cc2ccc3c(c2)OCCCO3)c(O)c1
Standard InChI: InChI=1S/C19H18O7/c20-15(14-4-3-13(10-16(14)21)26-11-19(22)23)8-12-2-5-17-18(9-12)25-7-1-6-24-17/h2-5,9-10,21H,1,6-8,11H2,(H,22,23)
Standard InChI Key: YELRFLUKQXWUQI-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: YesOral: 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: 358.35Molecular Weight (Monoisotopic): 358.1053AlogP: 2.44#Rotatable Bonds: 6Polar Surface Area: 102.29Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.00CX Basic pKa: CX LogP: 2.61CX LogD: -0.88Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.76Np Likeness Score: -0.28
References 1. PubChem BioAssay data set, 2. Bhusal RP, Patel K, Kwai BXC, Swartjes A, Bashiri G, Reynisson J, Sperry J, Leung IKH.. (2017) Development of NMR and thermal shift assays for the evaluation of Mycobacterium tuberculosis isocitrate lyase inhibitors., 8 (11): [PMID:30108733 ] [10.1039/C7MD00456G ]
