| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2332990
Max Phase: Preclinical
Molecular Formula: C15H8N2O7
Molecular Weight: 328.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C15H8N2O7/c1-24-15-10(16(20)21)6-9-11(12(15)17(22)23)14(19)8-5-3-2-4-7(8)13(9)18/h2-6H,1H3
Standard InChI Key: WNJOXEVUSWPWTO-UHFFFAOYSA-N
Associated Targets(Human)
J82 505 Activities
SK-MES-1 413 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AGS 1999 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MRC5 9203 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HL-60 67320 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
|---|
Properties
| Molecular Weight: 328.24 | Molecular Weight (Monoisotopic): 328.0332 | AlogP: 2.29 | #Rotatable Bonds: 3 |
| Polar Surface Area: 129.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.53 | Np Likeness Score: -0.11 |
References
| 1. Castro-Castillo V, Suárez-Rozas C, Castro-Loiza N, Theoduloz C, Cassels BK.. (2013) Annulation of substituted anthracene-9,10-diones yields promising selectively antiproliferative compounds., 62 [PMID:23454511] [10.1016/j.ejmech.2013.01.049] |
Source
Source(1):