| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3121548
Max Phase: Preclinical
Molecular Formula: C22H22N2O2
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc2ccccc21
Standard InChI: InChI=1S/C22H22N2O2/c1-24-16-9-3-2-6-13(16)12-17(24)22-20-14(7-4-10-18(20)25)23-15-8-5-11-19(26)21(15)22/h2-3,6,9,12,22-23H,4-5,7-8,10-11H2,1H3
Standard InChI Key: NEKMIRRTOATNCN-UHFFFAOYSA-N
Associated Targets(non-human)
Stomach 183 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: 346.43 | Molecular Weight (Monoisotopic): 346.1681 | AlogP: 3.88 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.85 | Np Likeness Score: -0.63 |
References
| 1. Gündüz MG, Işli F, El-Khouly A, Yıldırım S, Öztürk Fincan GS, Şimşek R, Şafak C, Sarıoğlu Y, Öztürk Yıldırım S, Butcher RJ.. (2014) Microwave-assisted synthesis and myorelaxant activity of 9-indolyl-1,8-acridinedione derivatives., 75 [PMID:24534541] [10.1016/j.ejmech.2014.01.059] |
Source
Source(1):