| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207363
Max Phase: Preclinical
Molecular Formula: C29H36N8O3
Molecular Weight: 544.66
Associated Items:
Representations
Canonical SMILES: COc1cc2cc(C(c3nnnn3Cc3ccncc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC
Standard InChI: InChI=1S/C29H36N8O3/c1-39-25-17-21-16-23(29(38)31-24(21)18-26(25)40-2)27(28-32-33-34-37(28)19-20-8-10-30-11-9-20)36-14-12-35(13-15-36)22-6-4-3-5-7-22/h8-11,16-18,22,27H,3-7,12-15,19H2,1-2H3,(H,31,38)
Standard InChI Key: RBPPZQRZXRVHDR-UHFFFAOYSA-N
Associated Targets(Human)
Excitatory amino acid transporter 2 552 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: 544.66 | Molecular Weight (Monoisotopic): 544.2910 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.29 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 8.44 | CX LogP: 2.65 | CX LogD: 1.57 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -1.52 |
References
| 1. Das S, Trubnikov AV, Novoselov AM, Kurkin AV, Beld J, Altieri A, Kortagere S.. (2022) Design and Characterization of Novel Small Molecule Activators of Excitatory Amino Acid Transporter 2., 13 (10.0): [PMID:36262387] [10.1021/acsmedchemlett.2c00304] |
Source
Source(1):