| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA82036
Max Phase: Preclinical
Molecular Formula: C34H34FN3O5
Molecular Weight: 583.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(O)c3cccc(F)c3nc12
Standard InChI: InChI=1S/C34H34FN3O5/c1-38(20-22-14-16-28(41-2)30(19-22)43-4)17-7-8-21-13-15-27(29(18-21)42-3)36-34(40)25-11-5-9-23-31(25)37-32-24(33(23)39)10-6-12-26(32)35/h5-6,9-16,18-19H,7-8,17,20H2,1-4H3,(H,36,40)(H,37,39)
Standard InChI Key: BESYCJRUPXCAQN-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: 583.66 | Molecular Weight (Monoisotopic): 583.2482 | AlogP: 6.58 | #Rotatable Bonds: 11 |
| Polar Surface Area: 93.15 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.00 | CX Basic pKa: 9.12 | CX LogP: 5.40 | CX LogD: 4.94 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.17 | Np Likeness Score: -1.03 |
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):