| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3955092
Max Phase: Preclinical
Molecular Formula: C14H16N2O2
Molecular Weight: 244.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21
Standard InChI: InChI=1S/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)/t10-,12-/m0/s1
Standard InChI Key: OOJCKCNYTLTQGT-JQWIXIFHSA-N
Associated Targets(non-human)
Meriones unguiculatus 417 Activities
Molecule Features
| Natural Product: Yes | 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: 244.29 | Molecular Weight (Monoisotopic): 244.1212 | AlogP: 2.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.12 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.08 | CX Basic pKa: 9.29 | CX LogP: -0.25 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.68 |
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):