ID: ALA227358
Chembl Id: CHEMBL227358
PubChem CID: 16659139
Max Phase: Preclinical
Molecular Formula: C26H23N3O3
Molecular Weight: 425.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCCOc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1
Standard InChI: InChI=1S/C26H23N3O3/c1-29(2)14-5-15-32-17-10-8-16(9-11-17)26-27-21-13-12-20-22(23(21)28-26)25(31)19-7-4-3-6-18(19)24(20)30/h3-4,6-13H,5,14-15H2,1-2H3,(H,27,28)
Standard InChI Key: CBEFMPLKIOMHJH-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 |
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| 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: 425.49 | Molecular Weight (Monoisotopic): 425.1739 | AlogP: 4.34 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.29 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.80 | CX Basic pKa: 9.44 | CX LogP: 3.45 | CX LogD: 2.29 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.42 |
| 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):
