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N-hexadecyl-2-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)acetamide ID: ALA3916765
Chembl Id: CHEMBL3916765
PubChem CID: 134142491
Max Phase: Preclinical
Molecular Formula: C29H43NO3
Molecular Weight: 453.67
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCCCCCCCCCCCCNC(=O)CC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C29H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-30-27(31)22-26-23(2)28(32)24-19-16-17-20-25(24)29(26)33/h16-17,19-20H,3-15,18,21-22H2,1-2H3,(H,30,31)
Standard InChI Key: HNAAARDYYHWRJZ-UHFFFAOYSA-N
Associated Targets(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: 453.67Molecular Weight (Monoisotopic): 453.3243AlogP: 7.37#Rotatable Bonds: 17Polar Surface Area: 63.24Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 7.49CX LogD: 7.49Aromatic Rings: 1Heavy Atoms: 33QED Weighted: 0.25Np Likeness Score: 0.16
References 1. Vermeer C, van 't Hoofd C, Knapen MHJ, Xanthoulea S.. (2017) Synthesis of 2-methyl-1,4-naphthoquinones with higher gamma-glutamyl carboxylase activity than MK-4 both in vitro and in vivo., 27 (2): [PMID:27955810 ] [10.1016/j.bmcl.2016.11.073 ]