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16-(hydroxyimino)octadec-9-enoic acid ID: ALA1257231
Chembl Id: CHEMBL1257231
PubChem CID: 52943701
Max Phase: Preclinical
Molecular Formula: C18H33NO3
Molecular Weight: 311.47
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC/C(CCCCC/C=C\CCCCCCCC(=O)O)=N/O
Standard InChI: InChI=1S/C18H33NO3/c1-2-17(19-22)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h3,5,22H,2,4,6-16H2,1H3,(H,20,21)/b5-3-,19-17-
Standard InChI Key: MGXBHDJXVAWBPH-LULARPCESA-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
Calculated Properties Molecular Weight: 311.47Molecular Weight (Monoisotopic): 311.2460AlogP: 5.55#Rotatable Bonds: 15Polar Surface Area: 69.89Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.99CX Basic pKa: 3.03CX LogP: 5.53CX LogD: 3.23Aromatic Rings: ┄Heavy Atoms: 22QED Weighted: 0.14Np Likeness Score: 0.71
References 1. Watanabe T, Kurata I, Hayashi C, Igarashi M, Sawa R, Takahashi Y, Akamatsu Y.. (2010) The synthesis of paleic acid, an antimicrobial agent effective against Mannheimia and Pasteurella, and its structurally related derivatives., 20 (19): [PMID:20728353 ] [10.1016/j.bmcl.2010.07.115 ]