ID: ALA226606
Chembl Id: CHEMBL226606
PubChem CID: 16659184
Max Phase: Preclinical
Molecular Formula: C25H18N6O3
Molecular Weight: 450.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(OCCCn4cnnn4)cc3)[nH]c21
Standard InChI: InChI=1S/C25H18N6O3/c32-23-17-4-1-2-5-18(17)24(33)21-19(23)10-11-20-22(21)28-25(27-20)15-6-8-16(9-7-15)34-13-3-12-31-14-26-29-30-31/h1-2,4-11,14H,3,12-13H2,(H,27,28)
Standard InChI Key: VYXKUQDULAJJKV-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: 450.46 | Molecular Weight (Monoisotopic): 450.1440 | AlogP: 3.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.99 | CX Basic pKa: 4.14 | CX LogP: 3.31 | CX LogD: 3.30 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.06 |
| 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):
