| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3121555
Max Phase: Preclinical
Molecular Formula: C25H27BrN2O2
Molecular Weight: 467.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CCC2=C(C1=O)C(c1c[nH]c3ccc(Br)cc13)C1=C(CCC(C)(C)C1=O)N2
Standard InChI: InChI=1S/C25H27BrN2O2/c1-24(2)9-7-17-20(22(24)29)19(15-12-27-16-6-5-13(26)11-14(15)16)21-18(28-17)8-10-25(3,4)23(21)30/h5-6,11-12,19,27-28H,7-10H2,1-4H3
Standard InChI Key: SKVTUFGQCAUSLE-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: 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: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 0.04 |
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):