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N-{1-[4-({5-[3-(Cyclopropylmethoxy)phenoxy]pyridin-2-yl}methoxy)phenyl]ethyl}acetamide ID: ALA4749924
Chembl Id: CHEMBL4749924
PubChem CID: 134226910
Max Phase: Preclinical
Molecular Formula: C26H28N2O4
Molecular Weight: 432.52
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)NC(C)c1ccc(OCc2ccc(Oc3cccc(OCC4CC4)c3)cn2)cc1
Standard InChI: InChI=1S/C26H28N2O4/c1-18(28-19(2)29)21-8-11-23(12-9-21)31-17-22-10-13-26(15-27-22)32-25-5-3-4-24(14-25)30-16-20-6-7-20/h3-5,8-15,18,20H,6-7,16-17H2,1-2H3,(H,28,29)
Standard InChI Key: ZKYXRWODSYKCOD-UHFFFAOYSA-N
Associated Targets(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: 432.52Molecular Weight (Monoisotopic): 432.2049AlogP: 5.44#Rotatable Bonds: 10Polar Surface Area: 69.68Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: ┄CX Basic pKa: 3.25CX LogP: 3.89CX LogD: 3.89Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.46Np Likeness Score: -1.06
References 1. Mizojiri R,Tomita D,Sasaki M,Satoh Y,Yamamoto Y,Sumi H,Maezaki H. (2021) Design and synthesis of a monocyclic derivative as a selective ACC1 inhibitor by chemical modification of biphenyl ACC1/2 dual inhibitors., 35 [PMID:33607488 ] [10.1016/j.bmc.2021.116056 ]