| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA543357
Max Phase: Preclinical
Molecular Formula: C33H33Cl2N3O4
Molecular Weight: 570.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCN(C)CCOc2ccc(NC(=O)c3cccc4c(Cl)c5ccccc5nc34)cc2)cc1OC.Cl
Standard InChI: InChI=1S/C33H32ClN3O4.ClH/c1-37(18-17-22-11-16-29(39-2)30(21-22)40-3)19-20-41-24-14-12-23(13-15-24)35-33(38)27-9-6-8-26-31(34)25-7-4-5-10-28(25)36-32(26)27;/h4-16,21H,17-20H2,1-3H3,(H,35,38);1H
Standard InChI Key: DXXRAZFWOKKLAF-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: 570.09 | Molecular Weight (Monoisotopic): 569.2081 | AlogP: 6.86 | #Rotatable Bonds: 11 |
| Polar Surface Area: 72.92 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 6.76 | CX LogD: 5.24 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.18 | 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):