| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706601
Max Phase: Preclinical
Molecular Formula: C31H26F3N3O3
Molecular Weight: 545.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C31H26F3N3O3/c1-37(19-20-9-11-21(12-10-20)31(32,33)34)17-18-40-23-15-13-22(14-16-23)35-30(39)26-7-4-6-25-28(26)36-27-8-3-2-5-24(27)29(25)38/h2-16H,17-19H2,1H3,(H,35,39)(H,36,38)
Standard InChI Key: KONZDKATYIKJPD-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: 545.56 | Molecular Weight (Monoisotopic): 545.1926 | AlogP: 6.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.46 | CX LogP: 7.75 | CX LogD: 6.66 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.22 | Np Likeness Score: -1.19 |
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):