| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706588
Max Phase: Preclinical
Molecular Formula: C32H32N2O6
Molecular Weight: 540.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c3Oc3ccccc3O4)cc2)cc1OC
Standard InChI: InChI=1S/C32H32N2O6/c1-34(18-17-22-11-16-26(36-2)30(21-22)37-3)19-20-38-24-14-12-23(13-15-24)33-32(35)25-7-6-10-29-31(25)40-28-9-5-4-8-27(28)39-29/h4-16,21H,17-20H2,1-3H3,(H,33,35)
Standard InChI Key: MDEQINWCRXTCBU-UHFFFAOYSA-N
Associated Targets(non-human)
CHRC5 cell line 91 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 540.62 | Molecular Weight (Monoisotopic): 540.2260 | AlogP: 6.41 | #Rotatable Bonds: 11 |
| Polar Surface Area: 78.49 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 5.65 | CX LogD: 4.13 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.68 |
References
| 1. Dodic N, Dumaitre B, Daugan A, Pianetti P.. (1995) Synthesis and activity against multidrug resistance in Chinese hamster ovary cells of new acridone-4-carboxamides., 38 (13): [PMID:7608906] [10.1021/jm00013a017] |
Source
Source(1):