4-(3-(6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-5-yl)benzonitrile

ID: ALA4866858

PubChem CID: 124127302

Max Phase: Preclinical

Molecular Formula: C20H18N6O2

Molecular Weight: 374.40

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1nc(C2=NOCC(c3ccc(C#N)cc3)N2)ccc1-n1cnc(C)c1

Standard InChI:  InChI=1S/C20H18N6O2/c1-13-10-26(12-22-13)18-8-7-16(24-20(18)27-2)19-23-17(11-28-25-19)15-5-3-14(9-21)4-6-15/h3-8,10,12,17H,11H2,1-2H3,(H,23,25)

Standard InChI Key:  NIZMVZZYKPVKJD-UHFFFAOYSA-N

Molfile:  

 
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    5.9987  -11.6508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4056  -12.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125  -12.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8212  -12.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5258  -12.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2341  -13.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4866858

    ---

Associated Targets(Human)

APH1A Tbio Gamma-secretase (4915 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: 374.40Molecular Weight (Monoisotopic): 374.1491AlogP: 2.48#Rotatable Bonds: 4
Polar Surface Area: 97.35Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.83CX LogP: 2.51CX LogD: 2.50
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.75Np Likeness Score: -0.90

References

1. Bursavich MG, Harrison BA, Acharya R, Costa DE, Freeman EA, Hrdlicka LA, Jin H, Kapadnis S, Moffit JS, Murphy D, Nolan SJ, Patzke H, Tang C, Van Voorhies HE, Wen M, Koenig G, Blain JF, Burnett DA..  (2021)  Discovery of the Oxadiazine FRM-024: A Potent CNS-Penetrant Gamma Secretase Modulator.,  64  (19.0): [PMID:34550687] [10.1021/acs.jmedchem.1c00904]

Source