NEXAVER

ID: ALA223415

Max Phase: Preclinical

Molecular Formula: C22H17ClF3N3O3

Molecular Weight: 463.84

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (1): Nexaver
Synonyms from Alternative Forms(1):

    Canonical SMILES:  CCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1

    Standard InChI:  InChI=1S/C22H17ClF3N3O3/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(23)17(11-14)22(24,25)26/h3-12H,2H2,1H3,(H2,28,29,31)

    Standard InChI Key:  KDXIWQNPXCUIRU-UHFFFAOYSA-N

    Associated Targets(Human)

    LNCaP C4-2 165 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: NoOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: 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

    Properties

    Molecular Weight: 463.84Molecular Weight (Monoisotopic): 463.0911AlogP: 6.78#Rotatable Bonds: 6
    Polar Surface Area: 80.32Molecular Species: NEUTRALHBA: 4HBD: 2
    #RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
    CX Acidic pKa: 11.55CX Basic pKa: 3.58CX LogP: 5.53CX LogD: 5.53
    Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.39Np Likeness Score: -1.35

    References

    1. Torregrossa J, Bubley GJ, Jones GB..  (2006)  Microwave expedited synthesis of 5-aminocamptothecin analogs: Inhibitors of hypoxia inducible factor HIF-1alpha.,  16  (23): [PMID:16971123] [10.1016/j.bmcl.2006.08.103]

    Source