| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706599
Max Phase: Preclinical
Molecular Formula: C32H31N3O5
Molecular Weight: 537.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNCCCOc2ccc(NC(=O)c3cccc4c(=O)c5ccccc5[nH]c34)cc2)cc1OC
Standard InChI: InChI=1S/C32H31N3O5/c1-38-28-16-11-21(19-29(28)39-2)20-33-17-6-18-40-23-14-12-22(13-15-23)34-32(37)26-9-5-8-25-30(26)35-27-10-4-3-7-24(27)31(25)36/h3-5,7-16,19,33H,6,17-18,20H2,1-2H3,(H,34,37)(H,35,36)
Standard InChI Key: QSITWGOZFMMEGH-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: 537.62 | Molecular Weight (Monoisotopic): 537.2264 | AlogP: 5.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 101.68 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.00 | CX LogP: 6.24 | CX LogD: 4.64 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.15 | Np Likeness Score: -0.71 |
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):