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ID: ALA3822825
Max Phase: Preclinical
Molecular Formula: C17H14N4OS
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccccn2)n1
Standard InChI: InChI=1S/C17H14N4OS/c1-11(12-5-6-14-15(10-12)23-17(22)19-14)13-7-9-21(20-13)16-4-2-3-8-18-16/h2-11H,1H3,(H,19,22)/t11-/m0/s1
Standard InChI Key: CPNJIZRYNQHWHQ-NSHDSACASA-N
Associated Targets(Human)
GRIA1 Tclin Glutamate receptor ionotropic, AMPA 1 (277 Activities)
Liver microsome (8277 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Rattus norvegicus (775804 Activities)
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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: 322.39 | Molecular Weight (Monoisotopic): 322.0888 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 1.82 | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -1.64 |
References
| 1. Gardinier KM, Gernert DL, Porter WJ, Reel JK, Ornstein PL, Spinazze P, Stevens FC, Hahn P, Hollinshead SP, Mayhugh D, Schkeryantz J, Khilevich A, De Frutos O, Gleason SD, Kato AS, Luffer-Atlas D, Desai PV, Swanson S, Burris KD, Ding C, Heinz BA, Need AB, Barth VN, Stephenson GA, Diseroad BA, Woods TA, Yu H, Bredt D, Witkin JM.. (2016) Discovery of the First α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Antagonist Dependent upon Transmembrane AMPA Receptor Regulatory Protein (TARP) γ-8., 59 (10): [PMID:27067148] [10.1021/acs.jmedchem.6b00125] |
Source
Source(1):