ID: ALA228061
Chembl Id: CHEMBL228061
PubChem CID: 16659229
Max Phase: Preclinical
Molecular Formula: C20H11N3O2
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccccn3)[nH]c21
Standard InChI: InChI=1S/C20H11N3O2/c24-18-11-5-1-2-6-12(11)19(25)16-13(18)8-9-14-17(16)23-20(22-14)15-7-3-4-10-21-15/h1-10H,(H,22,23)
Standard InChI Key: RLDKVMCWOQMHIG-UHFFFAOYSA-N
| 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: 325.33 | Molecular Weight (Monoisotopic): 325.0851 | AlogP: 3.40 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.93 | CX Basic pKa: 1.40 | CX LogP: 3.40 | CX LogD: 3.30 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -0.37 |
| 1. Chaudhuri P, Majumder HK, Bhattacharya S.. (2007) Synthesis, DNA binding, and Leishmania topoisomerase inhibition activities of a novel series of anthra[1,2-d]imidazole-6,11-dione derivatives., 50 (10): [PMID:17444624] [10.1021/jm0610604] |
Source(1):
