| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3144647
Max Phase: Preclinical
Molecular Formula: C17H12ClN3O3
Molecular Weight: 341.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2[nH]c3c(=O)[nH]c4cc(Cl)ccc4c3c2=O)cc1
Standard InChI: InChI=1S/C17H12ClN3O3/c1-24-11-5-3-10(4-6-11)21-17(23)14-12-7-2-9(18)8-13(12)19-16(22)15(14)20-21/h2-8,20H,1H3,(H,19,22)
Standard InChI Key: LFERNUMYBHHXAK-UHFFFAOYSA-N
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: 341.75 | Molecular Weight (Monoisotopic): 341.0567 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 79.88 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.40 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 1.05 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -0.93 |
References
| 1. MacLeod AM, Grimwood S, Barton C, Bristow L, Saywell KL, Marshall GR, Ball RG.. (1995) Identification of 3,5-dihydro-2-aryl-1H-pyrazolo[3,4-c]quinoline-1,4(2H)-diones as novel high-affinity glycine site N-methyl-D-aspartate antagonists., 38 (12): [PMID:7783155] [10.1021/jm00012a024] |
Source
Source(1):