| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706594
Max Phase: Preclinical
Molecular Formula: C31H29N3O4
Molecular Weight: 507.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)CCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1
Standard InChI: InChI=1S/C31H29N3O4/c1-34(20-21-10-14-23(37-2)15-11-21)18-19-38-24-16-12-22(13-17-24)32-31(36)27-8-5-7-26-29(27)33-28-9-4-3-6-25(28)30(26)35/h3-17H,18-20H2,1-2H3,(H,32,36)(H,33,35)
Standard InChI Key: XAAKZWZYGLZUDL-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: 507.59 | Molecular Weight (Monoisotopic): 507.2158 | AlogP: 5.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.66 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.52 | CX LogP: 6.72 | CX LogD: 5.57 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -0.99 |
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):