| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4101556
Max Phase: Preclinical
Molecular Formula: C19H17N3O4S
Molecular Weight: 383.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@H]2c2cnccc21
Standard InChI: InChI=1S/C19H17N3O4S/c1-21-17-4-6-20-9-14(17)15-10-22(11-16(15)19(21)23)27(24,25)13-2-3-18-12(8-13)5-7-26-18/h2-9,15-16H,10-11H2,1H3/t15-,16-/m0/s1
Standard InChI Key: QODWZTUPLVMSQR-HOTGVXAUSA-N
Associated Targets(Human)
Glycine receptor alpha-3/beta 286 Activities
Glycine receptor subunit alpha-3 44 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus 284745 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 |
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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: 383.43 | Molecular Weight (Monoisotopic): 383.0940 | AlogP: 2.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.72 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.50 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.68 | Np Likeness Score: -0.70 |
References
| 1. Bregman H, Simard JR, Andrews KL, Ayube S, Chen H, Gunaydin H, Guzman-Perez A, Hu J, Huang L, Huang X, Krolikowski PH, Lehto SG, Lewis RT, Michelsen K, Pegman P, Plant MH, Shaffer PL, Teffera Y, Yi S, Zhang M, Gingras J, DiMauro EF.. (2017) The Discovery and Hit-to-Lead Optimization of Tricyclic Sulfonamides as Potent and Efficacious Potentiators of Glycine Receptors., 60 (3): [PMID:28001399] [10.1021/acs.jmedchem.6b01496] |
Source
Source(1):