(S)-3-(2'-Amino-2-morpholino-4'-(trifluoromethyl)-[4,5'-bipyrimidin]-6-yl)-4-(hydroxymethyl)-5,5-dimethyloxazolidin-2-one

ID: ALA5199826

Chembl Id: CHEMBL5199826

PubChem CID: 168290334

Max Phase: Preclinical

Molecular Formula: C19H22F3N7O4

Molecular Weight: 469.42

Associated Items:

Names and Identifiers

Canonical SMILES:  CC1(C)OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CO

Standard InChI:  InChI=1S/C19H22F3N7O4/c1-18(2)12(9-30)29(17(31)33-18)16-25-11(7-13(26-16)28-3-5-32-6-4-28)10-8-24-15(23)27-14(10)19(20,21)22/h7-8,12,30H,3-6,9H2,1-2H3,(H2,23,24,27)/t12-/m0/s1

Standard InChI Key:  OMMNSAMDSYRNEF-LBPRGKRZSA-N

Alternative Forms

  1. Parent:

    ALA5199826

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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: 469.42Molecular Weight (Monoisotopic): 469.1685AlogP: 1.47#Rotatable Bonds: 4
Polar Surface Area: 139.82Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 3.13CX LogP: 2.05CX LogD: 2.05
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.68Np Likeness Score: -0.91

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