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Methyl 2-(8-(hydroxyamino)-8-oxooctyl)-6-methoxybenzoate ID: ALA4455730
Chembl Id: CHEMBL4455730
PubChem CID: 155524778
Max Phase: Preclinical
Molecular Formula: C17H25NO5
Molecular Weight: 323.39
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1c(CCCCCCCC(=O)NO)cccc1OC
Standard InChI: InChI=1S/C17H25NO5/c1-22-14-11-8-10-13(16(14)17(20)23-2)9-6-4-3-5-7-12-15(19)18-21/h8,10-11,21H,3-7,9,12H2,1-2H3,(H,18,19)
Standard InChI Key: LWVOHOLNWJCRTG-UHFFFAOYSA-N
Associated Targets(Human) 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
Calculated Properties Molecular Weight: 323.39Molecular Weight (Monoisotopic): 323.1733AlogP: 2.87#Rotatable Bonds: 10Polar Surface Area: 84.86Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 8.91CX Basic pKa: ┄CX LogP: 3.31CX LogD: 3.30Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.30Np Likeness Score: 0.17
References 1. Soares Romeiro LA, da Costa Nunes JL, de Oliveira Miranda C, Simões Heyn Roth Cardoso G, de Oliveira AS, Gandini A, Kobrlova T, Soukup O, Rossi M, Senger J, Jung M, Gervasoni S, Vistoli G, Petralla S, Massenzio F, Monti B, Bolognesi ML.. (2019) Novel Sustainable-by-Design HDAC Inhibitors for the Treatment of Alzheimer's Disease., 10 (4): [PMID:30996816 ] [10.1021/acsmedchemlett.9b00071 ]
