The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
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:
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:
RDKit 2D
26 30 0 0 0 0 0 0 0 0999 V2000
14.1591 -21.9775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1580 -22.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8660 -23.2060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8642 -21.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5728 -21.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5717 -22.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2779 -23.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9898 -22.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9909 -21.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2802 -21.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2802 -20.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2756 -24.0207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6996 -21.5690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4063 -21.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4027 -22.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1086 -23.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1112 -21.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8150 -21.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8185 -22.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5930 -21.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0775 -22.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
5 10 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
7 12 2 0
9 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 19 2 0
17 14 1 0
17 18 2 0
18 19 1 0
19 22 1 0
21 20 1 0
20 18 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 339.35Molecular Weight (Monoisotopic): 339.1008AlogP: 3.42#Rotatable Bonds: 2Polar 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: 2.64Aromatic 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 ]