| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793841
Max Phase: Preclinical
Molecular Formula: C10H9Cl2N3
Molecular Weight: 242.11
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC1=NC=C(c2ccc(Cl)c(Cl)c2)CN1
Standard InChI: InChI=1S/C10H9Cl2N3/c11-8-2-1-6(3-9(8)12)7-4-14-10(13)15-5-7/h1-4H,5H2,(H3,13,14,15)
Standard InChI Key: QFQZUVFYUMXZOI-UHFFFAOYSA-N
Associated Targets(Human)
Neuropeptide FF receptor 1 514 Activities
Neuropeptide FF receptor 2 533 Activities
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Prolactin-releasing peptide receptor 450 Activities
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Metastin receptor 613 Activities
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Pyroglutamylated RFamide peptide receptor 276 Activities
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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: 242.11 | Molecular Weight (Monoisotopic): 241.0174 | AlogP: 2.25 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.15 | CX LogP: 2.12 | CX LogD: -0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.79 | Np Likeness Score: 0.05 |
References
| 1. Nguyen T,Marusich J,Li JX,Zhang Y. (2020) Neuropeptide FF and Its Receptors: Therapeutic Applications and Ligand Development., 63 (21.0): [PMID:32673481] [10.1021/acs.jmedchem.0c00643] |
Source
Source(1):