| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA81789
Max Phase: Preclinical
Molecular Formula: C34H35N3O6
Molecular Weight: 581.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c2nc3c(C(=O)Nc4ccc(CCN(C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(O)c2c1
Standard InChI: InChI=1S/C34H35N3O6/c1-37(20-22-11-14-28(41-3)29(17-22)42-4)16-15-21-9-12-23(13-10-21)35-34(39)26-8-6-7-25-31(26)36-32-27(33(25)38)18-24(40-2)19-30(32)43-5/h6-14,17-19H,15-16,20H2,1-5H3,(H,35,39)(H,36,38)
Standard InChI Key: PRMRHQJNNWQMNF-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: 581.67 | Molecular Weight (Monoisotopic): 581.2526 | AlogP: 6.05 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.38 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.29 | CX Basic pKa: 9.12 | CX LogP: 4.78 | CX LogD: 4.11 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.18 | Np Likeness Score: -0.72 |
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):