ID: ALA3330543
Chembl Id: CHEMBL3330543
PubChem CID: 118713065
Max Phase: Preclinical
Molecular Formula: C18H13NO5
Molecular Weight: 323.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1cc(-c2ccc3cc(O)ccc3c2)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C18H13NO5/c1-10(20)16-8-14(9-17(18(16)22)19(23)24)12-2-3-13-7-15(21)5-4-11(13)6-12/h2-9,21-22H,1H3
Standard InChI Key: RLRHJAFILBDEBV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 323.30 | Molecular Weight (Monoisotopic): 323.0794 | AlogP: 4.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.56 | CX Basic pKa: | CX LogP: 4.15 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.43 | Np Likeness Score: -0.13 |
| 1. Chen W, Shen Y, Li Z, Zhang M, Lu C, Shen Y.. (2014) Design and synthesis of 2-phenylnaphthalenoids as inhibitors of DNA topoisomeraseIIα and antitumor agents., 86 [PMID:25240702] [10.1016/j.ejmech.2014.08.073] |
Source(1):
