| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2397225
Max Phase: Preclinical
Molecular Formula: C30H29NO5
Molecular Weight: 483.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C30H29NO5/c1-33-24-10-12-25(13-11-24)36-19-27-26-18-29(35-3)28(34-2)17-22(26)14-15-31(27)30(32)23-9-8-20-6-4-5-7-21(20)16-23/h4-13,16-18,27H,14-15,19H2,1-3H3
Standard InChI Key: OBJCWGDYFXMYNY-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate NMDA receptor; Grin1/Grin2c 1127 Activities
Glutamate receptor ionotropic, AMPA 1 398 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ionotropic glutamate receptor NMDA 1/2D 870 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glutamate NMDA receptor; Grin1/Grin2b 1028 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glutamate NMDA receptor; Grin1/Grin2a 798 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: 483.56 | Molecular Weight (Monoisotopic): 483.2046 | AlogP: 5.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -0.37 |
References
| 1. Santangelo Freel RM, Ogden KK, Strong KL, Khatri A, Chepiga KM, Jensen HS, Traynelis SF, Liotta DC.. (2013) Synthesis and structure activity relationship of tetrahydroisoquinoline-based potentiators of GluN2C and GluN2D containing N-methyl-D-aspartate receptors., 56 (13): [PMID:23627311] [10.1021/jm400177t] |
Source
Source(1):