1-(6-(6-Amino-4-(trifluoromethyl)pyridin-3-yl)-2-morpholinopyrimidin-4-yl)imidazolidin-2-one

ID: ALA5204344

Chembl Id: CHEMBL5204344

PubChem CID: 168293680

Max Phase: Preclinical

Molecular Formula: C17H18F3N7O2

Molecular Weight: 409.37

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1cc(C(F)(F)F)c(-c2cc(N3CCNC3=O)nc(N3CCOCC3)n2)cn1

Standard InChI:  InChI=1S/C17H18F3N7O2/c18-17(19,20)11-7-13(21)23-9-10(11)12-8-14(27-2-1-22-16(27)28)25-15(24-12)26-3-5-29-6-4-26/h7-9H,1-6H2,(H2,21,23)(H,22,28)

Standard InChI Key:  WNXWURGDGPJBCM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5204344

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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

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: 409.37Molecular Weight (Monoisotopic): 409.1474AlogP: 1.51#Rotatable Bonds: 3
Polar Surface Area: 109.50Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.60CX LogP: 1.49CX LogD: 1.49
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.79Np Likeness Score: -1.35

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