6-(9H-Fluoren-2-ylamino)quinazoline-5,8-dione

ID: ALA4743266

PubChem CID: 130408038

Max Phase: Preclinical

Molecular Formula: C21H13N3O2

Molecular Weight: 339.35

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C1C(Nc2ccc3c(c2)Cc2ccccc2-3)=CC(=O)c2ncncc21

Standard InChI:  InChI=1S/C21H13N3O2/c25-19-9-18(21(26)17-10-22-11-23-20(17)19)24-14-5-6-16-13(8-14)7-12-3-1-2-4-15(12)16/h1-6,8-11,24H,7H2

Standard InChI Key:  BUOLNMPJQIJNQU-UHFFFAOYSA-N

Molfile:  

 
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   16.2802  -20.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4063  -21.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5971  -23.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9314  -23.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7458  -23.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2247  -23.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8878  -22.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

  1. Parent:

    ALA4743266

    ---

Associated Targets(Human)

MIA PaCa-2 (5949 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PANC-1 (6144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
BXPC-3 (2997 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: 339.35Molecular Weight (Monoisotopic): 339.1008AlogP: 3.42#Rotatable Bonds: 2
Polar Surface Area: 71.95Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.98CX Basic pKa: CX LogP: 2.64CX LogD: 2.64
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.61Np Likeness Score: -0.16

References

1. Hu S,Sechi M,Singh PK,Dai L,McCann S,Sun D,Ljungman M,Neamati N.  (2020)  A Novel Redox Modulator Induces a GPX4-Mediated Cell Death That Is Dependent on Iron and Reactive Oxygen Species.,  63  (17): [PMID:32809827] [10.1021/acs.jmedchem.0c01016]

Source