| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447664
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H]1C(=O)N2c3ccccc3[C@@]34CCN5CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@H]54
Standard InChI: InChI=1S/C21H23N3O2/c22-17-18-16-12-9-15-21(6-7-23(15)10-11(12)5-8-26-18)13-3-1-2-4-14(13)24(19(16)21)20(17)25/h1-5,12,15-19H,6-10,22H2/t12-,15-,16-,17-,18+,19-,21+/m0/s1
Standard InChI Key: XHGQHKSZUGARHU-VJTNSULXSA-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: Unknown | 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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 1.03 | #Rotatable Bonds: 0 |
| Polar Surface Area: 58.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.28 | CX LogP: 0.10 | CX LogD: -2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 2.63 |
References
| 1. Zlotos DP, Mohsen AMY, Mandour YM, Marzouk MA, Breitinger U, Villmann C, Breitinger HG, Sotriffer C, Jensen AA, Holzgrabe U.. (2019) 11-Aminostrychnine and N-(Strychnine-11-yl)propionamide: Synthesis, Configuration, and Pharmacological Evaluation at Glycine Receptors., 82 (8): [PMID:31385511] [10.1021/acs.jnatprod.9b00180] |
Source
Source(1):