| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706593
Max Phase: Preclinical
Molecular Formula: C31H27N3O5
Molecular Weight: 521.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCOc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1)Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C31H27N3O5/c1-34(18-20-9-14-27-28(17-20)39-19-38-27)15-16-37-22-12-10-21(11-13-22)32-31(36)25-7-4-6-24-29(25)33-26-8-3-2-5-23(26)30(24)35/h2-14,17H,15-16,18-19H2,1H3,(H,32,36)(H,33,35)
Standard InChI Key: QXXQOLMLJMLKRO-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: 521.57 | Molecular Weight (Monoisotopic): 521.1951 | AlogP: 5.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 92.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.25 | CX LogP: 6.50 | CX LogD: 5.59 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.27 | Np Likeness Score: -0.94 |
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):