| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4069635
Max Phase: Preclinical
Molecular Formula: C24H29BrN2O2
Molecular Weight: 377.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC[N+]12CC[C@@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@H](C[C@@H]32)[C@@H]6[C@H]54.[Br-]
Standard InChI: InChI=1S/C24H29N2O2.BrH/c1-2-9-26-10-8-24-17-5-3-4-6-18(17)25-21(27)13-19-22(23(24)25)16(12-20(24)26)15(14-26)7-11-28-19;/h3-7,16,19-20,22-23H,2,8-14H2,1H3;1H/q+1;/p-1/t16-,19-,20-,22-,23-,24+,26?;/m0./s1
Standard InChI Key: ODEPLBNGMGYWQT-YRDDRJARSA-M
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: 377.51 | Molecular Weight (Monoisotopic): 377.2224 | AlogP: 3.02 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.54 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -2.36 | CX LogD: -2.36 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: 2.59 |
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):