| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA21484
Max Phase: Preclinical
Molecular Formula: C16H17NO
Molecular Weight: 239.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2NCCc3ccccc32)cc1
Standard InChI: InChI=1S/C16H17NO/c1-18-14-8-6-13(7-9-14)16-15-5-3-2-4-12(15)10-11-17-16/h2-9,16-17H,10-11H2,1H3
Standard InChI Key: FSFZUYODRIULLG-UHFFFAOYSA-N
Associated Targets(Human)
GID4 Tbio Glucose-induced degradation protein 4 homolog (98 Activities)
Associated Targets(non-human)
Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Sigmar1 Sigma opioid receptor (1607 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: 239.32 | Molecular Weight (Monoisotopic): 239.1310 | AlogP: 2.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.37 | CX LogP: 3.20 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: 0.27 |
References
| 1. Gray NM, Cheng BK, Mick SJ, Lair CM, Contreras PC.. (1989) Phencyclidine-like effects of tetrahydroisoquinolines and related compounds., 32 (6): [PMID:2542555] [10.1021/jm00126a016] |
| 2. Chana CK, Maisonneuve P, Posternak G, Grinberg NGA, Poirson J, Ona SM, Ceccarelli DF, Mader P, St-Cyr DJ, Pau V, Kurinov I, Tang X, Deng D, Cui W, Su W, Kuai L, Soll R, Tyers M, Röst HL, Batey RA, Taipale M, Gingras AC, Sicheri F.. (2022) Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4., 65 (19.0): [PMID:36117290] [10.1021/acs.jmedchem.2c00509] |
Source
Source(1):