| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4084751
Max Phase: Preclinical
Molecular Formula: C21H20N2O3
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C[C@@]23c4ccccc4N4C(=O)C[C@@H]5OCC=C6CN1[C@H]2C[C@@H]6[C@@H]5[C@H]43
Standard InChI: InChI=1S/C21H20N2O3/c24-17-8-15-19-12-7-16-21(9-18(25)22(16)10-11(12)5-6-26-15)13-3-1-2-4-14(13)23(17)20(19)21/h1-5,12,15-16,19-20H,6-10H2/t12-,15-,16-,19-,20-,21+/m0/s1
Standard InChI Key: XFSGWRONALENOC-WIEULXQHSA-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: 348.40 | Molecular Weight (Monoisotopic): 348.1474 | AlogP: 1.62 | #Rotatable Bonds: 0 |
| Polar Surface Area: 49.85 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.03 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: 2.40 |
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):