| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1222041
Max Phase: Preclinical
Molecular Formula: C29H31N7O9
Molecular Weight: 621.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](C[C@@H](CCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C29H31N7O9/c30-22(29(44)45)14-17(28(42)43)2-1-3-23(37)31-15-24(38)32-18-4-8-20(9-5-18)34-35-21-10-6-19(7-11-21)33-25(39)16-36-26(40)12-13-27(36)41/h4-13,17,22H,1-3,14-16,30H2,(H,31,37)(H,32,38)(H,33,39)(H,42,43)(H,44,45)/b35-34+/t17-,22+/m1/s1
Standard InChI Key: SWTLBOZBWQYMRX-RUIXISOVSA-N
Associated Targets(Human)
Glutamate receptor ionotropic kainate 2 368 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: 621.61 | Molecular Weight (Monoisotopic): 621.2183 | AlogP: 1.69 | #Rotatable Bonds: 16 |
| Polar Surface Area: 250.02 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.89 | CX Basic pKa: 9.52 | CX LogP: -1.43 | CX LogD: -4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.12 | Np Likeness Score: -0.43 |
References
| 1. Volgraf M, Gorostiza P, Numano R, Kramer RH, Isacoff EY, Trauner D.. (2006) Allosteric control of an ionotropic glutamate receptor with an optical switch., 2 (1): [PMID:16408092] [10.1038/nchembio756] |
Source
Source(1):