3-(5-amino-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)piperidine-2,6-dione

ID: ALA4453708

Chembl Id: CHEMBL4453708

PubChem CID: 137628679

Max Phase: Preclinical

Molecular Formula: C12H11N5O3

Molecular Weight: 273.25

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12

Standard InChI:  InChI=1S/C12H11N5O3/c13-6-2-1-3-7-10(6)12(20)17(16-15-7)8-4-5-9(18)14-11(8)19/h1-3,8H,4-5,13H2,(H,14,18,19)

Standard InChI Key:  DXZBHVQOULDEPN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4453708

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Associated Targets(Human)

TMD8 (415 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NCI-H929 (451 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Protein cereblon (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Cereblon/Ikaros (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CRBN Tclin Cereblon/Aiolos (164 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 273.25Molecular Weight (Monoisotopic): 273.0862AlogP: -0.65#Rotatable Bonds: 1
Polar Surface Area: 119.97Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 11.59CX Basic pKa: 1.47CX LogP: 0.93CX LogD: 0.93
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.53Np Likeness Score: -0.78

References

1. Kim SA, Go A, Jo SH, Park SJ, Jeon YU, Kim JE, Lee HK, Park CH, Lee CO, Park SG, Kim P, Park BC, Cho SY, Kim S, Ha JD, Kim JH, Hwang JY..  (2019)  A novel cereblon modulator for targeted protein degradation.,  166  [PMID:30684871] [10.1016/j.ejmech.2019.01.023]

Source