ID: ALA227730
Chembl Id: CHEMBL227730
PubChem CID: 16659181
Max Phase: Preclinical
Molecular Formula: C28H27N3O3
Molecular Weight: 453.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCCOc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1
Standard InChI: InChI=1S/C28H27N3O3/c1-3-31(4-2)16-7-17-34-19-12-10-18(11-13-19)28-29-23-15-14-22-24(25(23)30-28)27(33)21-9-6-5-8-20(21)26(22)32/h5-6,8-15H,3-4,7,16-17H2,1-2H3,(H,29,30)
Standard InChI Key: QRBRRHSPNJDMDT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 453.54 | Molecular Weight (Monoisotopic): 453.2052 | AlogP: 5.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 75.29 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.92 | CX Basic pKa: 9.87 | CX LogP: 3.74 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.56 |
| 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):
