SID22411606

ID: ALA3210661

Chembl Id: CHEMBL3210661

PubChem CID: 135401324

Max Phase: Preclinical

Molecular Formula: C14H16N2O3

Molecular Weight: 260.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCO/N=C(\C)c1c(O)c2ccccc2n(C)c1=O

Standard InChI:  InChI=1S/C14H16N2O3/c1-4-19-15-9(2)12-13(17)10-7-5-6-8-11(10)16(3)14(12)18/h5-8,17H,4H2,1-3H3/b15-9+

Standard InChI Key:  PYUBRONKCMYICE-OQLLNIDSSA-N

Alternative Forms

  1. Parent:

    ALA3210661

    ---

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLI Tchem DNA polymerase iota (116820 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ampC Beta-lactamase AmpC (62480 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
vpr Aberrant vpr protein (14595 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

Calculated Properties

Molecular Weight: 260.29Molecular Weight (Monoisotopic): 260.1161AlogP: 2.00#Rotatable Bonds: 3
Polar Surface Area: 63.82Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 5.84CX Basic pKa: 1.44CX LogP: 1.37CX LogD: -0.18
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.68Np Likeness Score: -0.36

References

1. PubChem BioAssay data set, 

Source

Source(1):