ID: ALA4471184
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)c1cccc(-c2nc(N)nc(NCc3ccccc3)n2)c1
Standard InChI: InChI=1S/C18H17N5O/c1-12(24)14-8-5-9-15(10-14)16-21-17(19)23-18(22-16)20-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H3,19,20,21,22,23)
Standard InChI Key: IWXYMXJWNRJHAP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 2.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.77 | CX LogP: 3.38 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.32 |
| 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(1):
