(E)-3-(benzo[d][1,3]dioxol-5-yl)-N-(6-(4-(5-(2-(pyridin-2-yl)acetamido)-1,3,4-selenadiazol-2-yl)butyl)pyridazin-3-yl)acrylamide

ID: ALA5267355

Chembl Id: CHEMBL5267355

Max Phase: Preclinical

Molecular Formula: C27H25N7O4Se

Molecular Weight: 590.50

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1

Standard InChI:  InChI=1S/C27H25N7O4Se/c35-24(13-9-18-8-11-21-22(15-18)38-17-37-21)29-23-12-10-19(31-32-23)5-1-2-7-26-33-34-27(39-26)30-25(36)16-20-6-3-4-14-28-20/h3-4,6,8-15H,1-2,5,7,16-17H2,(H,29,32,35)(H,30,34,36)/b13-9+

Standard InChI Key:  IGUSAXDXFTWQKD-UKTHLTGXSA-N

Alternative Forms

  1. Parent:

    ALA5267355

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Associated Targets(Human)

HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

GLUD1 Glutamate dehydrogenase (27 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: 590.50Molecular Weight (Monoisotopic): 591.1133AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Song J, Pan C, Li J, Bai R, Zeng Z, Han Y, Chen Z, Hou W, Li Y, Ruan BH..  (2023)  Synthesis of Novel Kidney-Type Glutaminase Allosteric Inhibitors Targeting the Critical Lys-320 Residue.,  14  (1.0): [PMID:36655131] [10.1021/acsmedchemlett.2c00302]

Source