| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA354484
Max Phase: Preclinical
Molecular Formula: C21H17Cl2N2NaO3
Molecular Weight: 417.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccccc1NC(=O)/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12.[Na+]
Standard InChI: InChI=1S/C21H18Cl2N2O3.Na/c1-11(2)13-5-3-4-6-16(13)24-18(26)8-7-14-19-15(23)9-12(22)10-17(19)25-20(14)21(27)28;/h3-11,25H,1-2H3,(H,24,26)(H,27,28);/q;+1/p-1/b8-7+;
Standard InChI Key: FCULRTZCCDTDDT-USRGLUTNSA-M
Associated Targets(non-human)
Glutamate (NMDA) receptor subunit zeta 1 2166 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: 417.29 | Molecular Weight (Monoisotopic): 416.0694 | AlogP: 5.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.19 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.59 | CX Basic pKa: | CX LogP: 5.70 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.84 |
References
| 1. Di Fabio R, Capelli AM, Conti N, Cugola A, Donati D, Feriani A, Gastaldi P, Gaviraghi G, Hewkin CT, Micheli F, Missio A, Mugnaini M, Pecunioso A, Quaglia AM, Ratti E, Rossi L, Tedesco G, Trist DG, Reggiani A.. (1997) Substituted indole-2-carboxylates as in vivo potent antagonists acting as the strychnine-insensitive glycine binding site., 40 (6): [PMID:9083472] [10.1021/jm960644a] |
Source
Source(1):