| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4447997
Max Phase: Preclinical
Molecular Formula: C19H21N5O
Molecular Weight: 335.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1
Standard InChI: InChI=1S/C19H21N5O/c1-24(2)19-22-17(16-11-7-6-10-15(16)13-25)21-18(23-19)20-12-14-8-4-3-5-9-14/h3-11,25H,12-13H2,1-2H3,(H,20,21,22,23)
Standard InChI Key: FRGQYNJCMGLJSM-UHFFFAOYSA-N
Associated Targets(Human)
GPR65 Tbio Psychosine receptor (13 Activities)
GPR4 Tchem G-protein coupled receptor 4 (124 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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GPR68 Tchem Ovarian cancer G-protein coupled receptor 1 (279 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: 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: 335.41 | Molecular Weight (Monoisotopic): 335.1746 | AlogP: 2.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.20 | CX LogP: 4.13 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.72 | Np Likeness Score: -0.86 |
References
| 1. Yu X, Huang XP, Kenakin TP, Slocum ST, Chen X, Martini ML, Liu J, Jin J.. (2019) Design, Synthesis, and Characterization of Ogerin-Based Positive Allosteric Modulators for G Protein-Coupled Receptor 68 (GPR68)., 62 (16): [PMID:31298539] [10.1021/acs.jmedchem.9b00869] |
Source
Source(1):