| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA311200
Max Phase: Preclinical
Molecular Formula: C33H31N3O4
Molecular Weight: 533.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)C/C=C/c2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1OC
Standard InChI: InChI=1S/C33H31N3O4/c1-36(21-23-15-18-29(39-2)30(20-23)40-3)19-7-8-22-13-16-24(17-14-22)34-33(38)27-11-6-10-26-31(27)35-28-12-5-4-9-25(28)32(26)37/h4-18,20H,19,21H2,1-3H3,(H,34,38)(H,35,37)/b8-7+
Standard InChI Key: LIRWNIZIPHFWFL-BQYQJAHWSA-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: 533.63 | Molecular Weight (Monoisotopic): 533.2315 | AlogP: 6.51 | #Rotatable Bonds: 9 |
| 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: 8.37 | CX Basic pKa: 7.97 | CX LogP: 5.69 | CX LogD: 5.35 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.21 | Np Likeness Score: -0.73 |
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):