| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84388
Max Phase: Preclinical
Molecular Formula: C33H30FN3O4
Molecular Weight: 551.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(O)c5cccc(F)c5nc34)cc1)CC2
Standard InChI: InChI=1S/C33H30FN3O4/c1-40-28-17-21-14-16-37(19-22(21)18-29(28)41-2)15-13-20-9-11-23(12-10-20)35-33(39)26-7-3-5-24-30(26)36-31-25(32(24)38)6-4-8-27(31)34/h3-12,17-18H,13-16,19H2,1-2H3,(H,35,39)(H,36,38)
Standard InChI Key: KHDBCPCFSRZFPT-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: 551.62 | Molecular Weight (Monoisotopic): 551.2220 | AlogP: 6.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.01 | CX Basic pKa: 8.39 | CX LogP: 5.45 | CX LogD: 5.11 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -0.88 |
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):