3-(2'-Amino-2-morpholino-4'-(trilluoromerhyl)-[4,5'-bipyrimidin]-6-yl)-1,3-oxazinan-2-one

ID: ALA5200137

PubChem CID: 168291859

Max Phase: Preclinical

Molecular Formula: C17H18F3N7O3

Molecular Weight: 425.37

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2cc(N3CCCOC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C17H18F3N7O3/c18-17(19,20)13-10(9-22-14(21)25-13)11-8-12(27-2-1-5-30-16(27)28)24-15(23-11)26-3-6-29-7-4-26/h8-9H,1-7H2,(H2,21,22,25)

Standard InChI Key:  OAQVECHOBPSHIL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5200137

    ---

Associated Targets(non-human)

Pik3ca Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pik3cb Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (66 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 425.37Molecular Weight (Monoisotopic): 425.1423AlogP: 1.72#Rotatable Bonds: 3
Polar Surface Area: 119.59Molecular Species: NEUTRALHBA: 9HBD: 1
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.17CX LogP: 2.05CX LogD: 2.05
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.78Np Likeness Score: -1.59

References

1. Fairhurst RA, Furet P, Imbach-Weese P, Stauffer F, Rueeger H, McCarthy C, Ripoche S, Oswald S, Arnaud B, Jary A, Maira M, Schnell C, Guthy DA, Wartmann M, Kiffe M, Desrayaud S, Blasco F, Widmer T, Seiler F, Gutmann S, Knapp M, Caravatti G..  (2022)  Identification of NVP-CLR457 as an Orally Bioavailable Non-CNS-Penetrant pan-Class IA Phosphoinositol-3-Kinase Inhibitor.,  65  (12.0): [PMID:35500094] [10.1021/acs.jmedchem.2c00267]

Source