| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA81634
Max Phase: Preclinical
Molecular Formula: C33H33N3O5
Molecular Weight: 551.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN(C)CCCOc2ccc(NC(=O)c3cccc4c(O)c5ccccc5nc34)cc2)cc1OC
Standard InChI: InChI=1S/C33H33N3O5/c1-36(21-22-12-17-29(39-2)30(20-22)40-3)18-7-19-41-24-15-13-23(14-16-24)34-33(38)27-10-6-9-26-31(27)35-28-11-5-4-8-25(28)32(26)37/h4-6,8-17,20H,7,18-19,21H2,1-3H3,(H,34,38)(H,35,37)
Standard InChI Key: OBCREAQUUKLQDV-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: 551.64 | Molecular Weight (Monoisotopic): 551.2420 | AlogP: 6.26 | #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: 8.02 | CX Basic pKa: 8.72 | CX LogP: 4.82 | CX LogD: 4.43 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.15 | Np Likeness Score: -0.99 |
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):