| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4060962
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
Standard InChI: InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2/t13-,16-,17-,19-,20-,21+/m0/s1
Standard InChI Key: NRGHCWQGTHPFTE-FVWCLLPLSA-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 |
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Associated Targets(non-human)
Glycine receptor subunit alpha-1 65 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 1.67 | #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: | CX Basic pKa: 9.25 | CX LogP: 0.10 | CX LogD: -1.75 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 2.90 |
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):