| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3976963
Max Phase: Preclinical
Molecular Formula: C16H11BrN2O3
Molecular Weight: 359.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c2n(C)ccc3c-2n(c(=O)c1=O)c1ccc(Br)cc31
Standard InChI: InChI=1S/C16H11BrN2O3/c1-18-6-5-9-10-7-8(17)3-4-11(10)19-12(9)13(18)15(22-2)14(20)16(19)21/h3-7H,1-2H3
Standard InChI Key: WHIPNJZITSRCJU-UHFFFAOYSA-N
Associated Targets(non-human)
Meriones unguiculatus 417 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: 359.18 | Molecular Weight (Monoisotopic): 357.9953 | AlogP: 2.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -0.15 |
References
| 1. Sasaki T, Li W, Ohmoto T, Koike K.. (2016) Evaluation of canthinone alkaloids as cerebral protective agents., 26 (20): [PMID:27623547] [10.1016/j.bmcl.2016.09.006] |
Source
Source(1):