| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3121557
Max Phase: Preclinical
Molecular Formula: C21H19BrN2O2
Molecular Weight: 411.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCC2=C1C(c1c[nH]c3cc(Br)ccc13)C1=C(CCCC1=O)N2
Standard InChI: InChI=1S/C21H19BrN2O2/c22-11-7-8-12-13(10-23-16(12)9-11)19-20-14(3-1-5-17(20)25)24-15-4-2-6-18(26)21(15)19/h7-10,19,23-24H,1-6H2
Standard InChI Key: YFJHXBINOQRNCY-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: 411.30 | Molecular Weight (Monoisotopic): 410.0630 | AlogP: 4.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -0.41 |
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):