| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4210363
Max Phase: Preclinical
Molecular Formula: C35H58N10O2
Molecular Weight: 650.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc(/N=N/c2ccc(C(=O)NCCCCCCCCCNCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1
Standard InChI: InChI=1S/C35H58N10O2/c1-3-45(4-2)31-21-19-30(20-22-31)44-43-29-17-15-28(16-18-29)33(46)40-25-11-9-7-5-6-8-10-23-39-24-13-27-41-34(47)32(36)14-12-26-42-35(37)38/h15-22,32,39H,3-14,23-27,36H2,1-2H3,(H,40,46)(H,41,47)(H4,37,38,42)/b44-43+/t32-/m0/s1
Standard InChI Key: QGDSHLUCZOPFSD-FBZZILKKSA-N
Associated Targets(non-human)
Glutamate receptor ionotropic, AMPA 1 398 Activities
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: 650.92 | Molecular Weight (Monoisotopic): 650.4744 | AlogP: 5.10 | #Rotatable Bonds: 25 |
| Polar Surface Area: 186.11 | Molecular Species: BASE | HBA: 8 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: | CX Basic pKa: 12.20 | CX LogP: 4.53 | CX LogD: -1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.03 | Np Likeness Score: -0.43 |
References
| 1. Nørager NG, Poulsen MH, Strømgaard K.. (2018) Controlling Ca2+ Permeable α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Photochromic Ion Channel Blockers., 61 (17): [PMID:30125106] [10.1021/acs.jmedchem.8b00756] |
Source
Source(1):