| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3121556
Max Phase: Preclinical
Molecular Formula: C25H27BrN2O2
Molecular Weight: 467.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C25H27BrN2O2/c1-24(2)8-17-22(19(29)10-24)21(15-12-27-16-6-5-13(26)7-14(15)16)23-18(28-17)9-25(3,4)11-20(23)30/h5-7,12,21,27-28H,8-11H2,1-4H3
Standard InChI Key: ARSQLZZMTFSCJW-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 |
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Properties
| Molecular Weight: 467.41 | Molecular Weight (Monoisotopic): 466.1256 | AlogP: 5.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -0.42 |
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):