| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA309973
Max Phase: Preclinical
Molecular Formula: C32H30N4O6
Molecular Weight: 566.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)CCc2ccc(NC(=O)c3cccc4c(O)c5cccc([N+](=O)[O-])c5nc34)cc2)cc1OC
Standard InChI: InChI=1S/C32H30N4O6/c1-35(19-21-12-15-27(41-2)28(18-21)42-3)17-16-20-10-13-22(14-11-20)33-32(38)25-8-4-6-23-29(25)34-30-24(31(23)37)7-5-9-26(30)36(39)40/h4-15,18H,16-17,19H2,1-3H3,(H,33,38)(H,34,37)
Standard InChI Key: HHGULXZKSLUHLS-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: 566.61 | Molecular Weight (Monoisotopic): 566.2165 | AlogP: 5.95 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.06 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.44 | CX Basic pKa: 9.03 | CX LogP: 4.95 | CX LogD: 4.94 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.12 | Np Likeness Score: -0.98 |
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):