| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435232
Max Phase: Preclinical
Molecular Formula: C21H27N5O3S
Molecular Weight: 429.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
Standard InChI: InChI=1S/C21H27N5O3S/c1-3-7-18-23-21-22-14(2)19(20(27)26(21)24-18)25-30(28,29)17-12-10-16(11-13-17)15-8-5-4-6-9-15/h10-13,15,25H,3-9H2,1-2H3,(H,22,23,24)
Standard InChI Key: OKXCVUICUUOADN-UHFFFAOYSA-N
Associated Targets(Human)
GRIN2C Tclin Glutamate [NMDA] receptor subunit epsilon 3 (47 Activities)
GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GRIN2D Tclin Glutamate [NMDA] receptor subunit epsilon 4 (26 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: Unknown | 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: 429.55 | Molecular Weight (Monoisotopic): 429.1835 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: | CX LogP: 4.88 | CX LogD: 4.87 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.24 |
References
| 1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT.. (2018) Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action., 62 (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640] |
Source
Source(1):