| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115081
Max Phase: Preclinical
Molecular Formula: C19H19Cl2N3O3
Molecular Weight: 408.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1ccccc1)C(=O)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
Standard InChI: InChI=1S/C19H19Cl2N3O3/c20-11-7-12(21)17-14(8-11)23-16(19(26)27)9-15(17)24-18(25)13(22)6-10-4-2-1-3-5-10/h1-5,7-8,13,15-16,23H,6,9,22H2,(H,24,25)(H,26,27)/t13-,15-,16+/m0/s1
Standard InChI Key: OSAJXCHDZBNJAK-CWRNSKLLSA-N
Associated Targets(non-human)
Glutamate (NMDA) receptor subunit zeta 1 2166 Activities
Glutamate NMDA receptor 6467 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 408.29 | Molecular Weight (Monoisotopic): 407.0803 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 104.45 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 8.01 | CX LogP: 0.27 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.11 |
References
| 1. Leeson PD, Carling RW, Moore KW, Moseley AM, Smith JD, Stevenson G, Chan T, Baker R, Foster AC, Grimwood S.. (1992) 4-Amido-2-carboxytetrahydroquinolines. Structure-activity relationships for antagonism at the glycine site of the NMDA receptor., 35 (11): [PMID:1534584] [10.1021/jm00089a004] |
Source
Source(1):