ID: ALA388345
Chembl Id: CHEMBL388345
PubChem CID: 16659183
Max Phase: Preclinical
Molecular Formula: C28H25N3O4
Molecular Weight: 467.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(OCCCN4CCOCC4)cc3)[nH]c21
Standard InChI: InChI=1S/C28H25N3O4/c32-26-20-4-1-2-5-21(20)27(33)24-22(26)10-11-23-25(24)30-28(29-23)18-6-8-19(9-7-18)35-15-3-12-31-13-16-34-17-14-31/h1-2,4-11H,3,12-17H2,(H,29,30)
Standard InChI Key: BZACSWZOUAZISH-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: 467.53 | Molecular Weight (Monoisotopic): 467.1845 | AlogP: 4.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.99 | CX Basic pKa: 7.03 | CX LogP: 3.85 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -0.73 |
| 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] |
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