| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA309734
Max Phase: Preclinical
Molecular Formula: C32H32N4O5
Molecular Weight: 552.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccn4c(=O)c5ccccc5nc34)cc2)cc1OC
Standard InChI: InChI=1S/C32H32N4O5/c1-35(18-16-22-10-15-28(39-2)29(21-22)40-3)19-20-41-24-13-11-23(12-14-24)33-31(37)26-8-6-17-36-30(26)34-27-9-5-4-7-25(27)32(36)38/h4-15,17,21H,16,18-20H2,1-3H3,(H,33,37)
Standard InChI Key: CLGOBZSEDITJOT-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: 552.63 | Molecular Weight (Monoisotopic): 552.2373 | AlogP: 4.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 94.40 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 4.40 | CX LogD: 2.88 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.24 |
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):