| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182509
Max Phase: Preclinical
Molecular Formula: C22H24N2O
Molecular Weight: 332.45
Associated Items:
Representations
Canonical SMILES: CCNc1cccc(NCC(O)c2ccc(-c3ccccc3)cc2)c1
Standard InChI: InChI=1S/C22H24N2O/c1-2-23-20-9-6-10-21(15-20)24-16-22(25)19-13-11-18(12-14-19)17-7-4-3-5-8-17/h3-15,22-25H,2,16H2,1H3
Standard InChI Key: JKVIIKGULVUSFK-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor 6467 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 332.45 | Molecular Weight (Monoisotopic): 332.1889 | AlogP: 4.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.17 | CX LogP: 4.02 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -0.49 |
References
| 1. Karlov DS, Temnyakova NS, Vasilenko DA, Barygin OI, Dron MY, Zhigulin AS, Averina EB, Grishin YK, Grigoriev VV, Gabrel'yan AV, Aniol VA, Gulyaeva NV, Osipenko SV, Kostyukevich YI, Palyulin VA, Popov PA, Fedorov MV.. (2022) Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity., 13 (7.0): [PMID:35923717] [10.1039/d2md00001f] |
Source
Source(1):