| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3706589
Max Phase: Preclinical
Molecular Formula: C32H29N3O3
Molecular Weight: 503.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OCCCN2CCc3ccccc3C2)cc1)c1cccc2c(=O)c3ccccc3[nH]c12
Standard InChI: InChI=1S/C32H29N3O3/c36-31-26-9-3-4-12-29(26)34-30-27(31)10-5-11-28(30)32(37)33-24-13-15-25(16-14-24)38-20-6-18-35-19-17-22-7-1-2-8-23(22)21-35/h1-5,7-16H,6,17-21H2,(H,33,37)(H,34,36)
Standard InChI Key: PNEHZKKJLIQPNU-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: 503.60 | Molecular Weight (Monoisotopic): 503.2209 | AlogP: 5.76 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.43 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 6.98 | CX LogD: 5.84 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.22 | Np Likeness Score: -0.96 |
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):