| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA78588
Max Phase: Preclinical
Molecular Formula: C34H33N3O4
Molecular Weight: 547.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)C/C=C/Cc2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1OC
Standard InChI: InChI=1S/C34H33N3O4/c1-37(22-24-16-19-30(40-2)31(21-24)41-3)20-7-6-9-23-14-17-25(18-15-23)35-34(39)28-12-8-11-27-32(28)36-29-13-5-4-10-26(29)33(27)38/h4-8,10-19,21H,9,20,22H2,1-3H3,(H,35,39)(H,36,38)/b7-6+
Standard InChI Key: MRMTUZGXPMQFHW-VOTSOKGWSA-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: 547.66 | Molecular Weight (Monoisotopic): 547.2471 | AlogP: 6.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 83.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.36 | CX Basic pKa: 7.96 | CX LogP: 6.06 | CX LogD: 5.73 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -0.53 |
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):