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ID: ALA4583491
Max Phase: Preclinical
Molecular Formula: C20H21N3O3
Molecular Weight: 351.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc3cc[nH]c23)cc1
Standard InChI: InChI=1S/C20H21N3O3/c1-3-23(4-2)20(25)26-16-10-8-15(9-11-16)19(24)22-17-7-5-6-14-12-13-21-18(14)17/h5-13,21H,3-4H2,1-2H3,(H,22,24)
Standard InChI Key: WCGIKJOMEYPSIP-UHFFFAOYSA-N
Associated Targets(Human)
GRIA3 Tclin Glutamate receptor ionotropic, AMPA 3 (127 Activities)
GRIA4 Tclin Glutamate receptor ionotropic, AMPA 4 (256 Activities)
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Associated Targets(non-human)
Grin1 Glutamate NMDA receptor; Grin1/Grin2c (1127 Activities)
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Grin1 Ionotropic glutamate receptor NMDA 1/2D (870 Activities)
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Gria1 Glutamate receptor ionotropic, AMPA 1 (398 Activities)
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Grik2 Glutamate receptor ionotropic kainate 2 (298 Activities)
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Glra1 Glycine receptor subunit alpha-1 (65 Activities)
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Htr3a Serotonin 3a (5-HT3a) receptor (173 Activities)
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Chrnb1 CHRNA1/CHRNB1/CHRNG/CHRND (11 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 351.41 | Molecular Weight (Monoisotopic): 351.1583 | AlogP: 4.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.05 |
References
| 1. Summer SL, Kell SA, Zhu Z, Moore R, Liotta DC, Myers SJ, Koszalka GW, Traynelis SF, Menaldino DS.. (2019) Di-aryl Sulfonamide Motif Adds π-Stacking Bulk in Negative Allosteric Modulators of the NMDA Receptor., 10 (3): [PMID:30891121] [10.1021/acsmedchemlett.8b00395] |
Source
Source(1):