| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA78077
Max Phase: Preclinical
Molecular Formula: C34H34FN3O5
Molecular Weight: 583.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(O)c5cccc(F)c5nc34)c(C)c2)cc1OC
Standard InChI: InChI=1S/C34H34FN3O5/c1-21-18-23(43-17-7-16-38(2)20-22-12-15-29(41-3)30(19-22)42-4)13-14-28(21)36-34(40)26-10-5-8-24-31(26)37-32-25(33(24)39)9-6-11-27(32)35/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3,(H,36,40)(H,37,39)
Standard InChI Key: UMJQWLUQLOBZJR-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: 6.71 | #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: 7.93 | CX Basic pKa: 8.70 | CX LogP: 5.47 | CX LogD: 5.13 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.13 | Np Likeness Score: -1.20 |
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):