| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA84460
Max Phase: Preclinical
Molecular Formula: C35H37N3O5
Molecular Weight: 579.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nc3c(C(=O)Nc4ccc(CCCCN(C)Cc5ccc(OC)c(OC)c5)cc4)cccc3c(O)c2c1
Standard InChI: InChI=1S/C35H37N3O5/c1-38(22-24-13-18-31(42-3)32(20-24)43-4)19-6-5-8-23-11-14-25(15-12-23)36-35(40)28-10-7-9-27-33(28)37-30-17-16-26(41-2)21-29(30)34(27)39/h7,9-18,20-21H,5-6,8,19,22H2,1-4H3,(H,36,40)(H,37,39)
Standard InChI Key: DHQGOSKFDFUYMF-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: 579.70 | Molecular Weight (Monoisotopic): 579.2733 | AlogP: 6.83 | #Rotatable Bonds: 12 |
| 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: 8.17 | CX Basic pKa: 9.12 | CX LogP: 5.77 | CX LogD: 5.16 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.12 | Np Likeness Score: -0.84 |
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):