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

Alternative Forms

  1. Parent:

    ALA4749924

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Associated Targets(Human)

ACACA Tchem Acetyl-CoA carboxylase 1 (794 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ACACB Tchem Acetyl-CoA carboxylase 2 (3474 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 432.52Molecular Weight (Monoisotopic): 432.2049AlogP: 5.44#Rotatable Bonds: 10
Polar Surface Area: 69.68Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.25CX LogP: 3.89CX LogD: 3.89
Aromatic 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]

Source