| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA77560
Max Phase: Preclinical
Molecular Formula: C34H33N3O5
Molecular Weight: 563.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1cccc(NC(=O)c3cccc4c(O)c5cccc(OC)c5nc34)c1)CC2
Standard InChI: InChI=1S/C34H33N3O5/c1-40-28-12-6-10-26-32(28)36-31-25(33(26)38)9-5-11-27(31)34(39)35-24-8-4-7-21(17-24)13-15-37-16-14-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-12,17-19H,13-16,20H2,1-3H3,(H,35,39)(H,36,38)
Standard InChI Key: IXDFGPYSAINEGZ-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: 563.65 | Molecular Weight (Monoisotopic): 563.2420 | AlogP: 5.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 8.07 | CX LogP: 5.24 | CX LogD: 4.88 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.22 | Np Likeness Score: -0.66 |
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):