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

ID: ALA5187488

Chembl Id: CHEMBL5187488

PubChem CID: 168283130

Max Phase: Preclinical

Molecular Formula: C18H19F3N6O2

Molecular Weight: 408.38

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1cc(C(F)(F)F)c(-c2cc(N3CCCC3=O)nc(N3CCOCC3)n2)cn1

Standard InChI:  InChI=1S/C18H19F3N6O2/c19-18(20,21)12-8-14(22)23-10-11(12)13-9-15(27-3-1-2-16(27)28)25-17(24-13)26-4-6-29-7-5-26/h8-10H,1-7H2,(H2,22,23)

Standard InChI Key:  ISOZCNIBAGADHL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5187488

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Associated Targets(Human)

MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

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: 408.38Molecular Weight (Monoisotopic): 408.1522AlogP: 2.10#Rotatable Bonds: 3
Polar Surface Area: 97.47Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.60CX LogP: 2.00CX LogD: 1.99
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.83Np Likeness Score: -1.22

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