| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4089150
Max Phase: Preclinical
Molecular Formula: C21H21N3O3
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
Standard InChI: InChI=1S/C21H21N3O3/c25-20-17(22-26)18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-27-18)13-3-1-2-4-14(13)24(20)19(16)21/h1-5,12,15-16,18-19,26H,6-10H2/b22-17+/t12-,15-,16-,18+,19-,21+/m0/s1
Standard InChI Key: CMOAVMXESDVBSR-SJOSXICLSA-N
Associated Targets(Human)
Glycine receptor (alpha-1/beta) 119 Activities
Glycine receptor subunit alpha-1 392 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 363.42 | Molecular Weight (Monoisotopic): 363.1583 | AlogP: 1.53 | #Rotatable Bonds: 0 |
| Polar Surface Area: 65.37 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: 9.29 | CX LogP: 1.14 | CX LogD: -0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 2.48 |
References
| 1. Mohsen AM, Mandour YM, Sarukhanyan E, Breitinger U, Villmann C, Banoub MM, Breitinger HG, Dandekar T, Holzgrabe U, Sotriffer C, Jensen AA, Zlotos DP.. (2016) Oxime Ethers of (E)-11-Isonitrosostrychnine as Highly Potent Glycine Receptor Antagonists., 79 (12): [PMID:27966945] [10.1021/acs.jnatprod.6b00479] |
Source
Source(1):