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ID: ALA3342367
Max Phase: Preclinical
Molecular Formula: C17H16ClN5
Molecular Weight: 325.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(NCc2ccc(Cl)cc2)cc(-c2ccccn2)n1
Standard InChI: InChI=1S/C17H16ClN5/c1-19-17-22-15(14-4-2-3-9-20-14)10-16(23-17)21-11-12-5-7-13(18)8-6-12/h2-10H,11H2,1H3,(H2,19,21,22,23)
Standard InChI Key: MBSODQQDZFLCRN-UHFFFAOYSA-N
Associated Targets(Human)
GPR39 Tchem G-protein coupled receptor 39 (216 Activities)
Associated Targets(non-human)
Gpr39 G-protein coupled receptor 39 (34 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: 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 |
|---|
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: 325.80 | Molecular Weight (Monoisotopic): 325.1094 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 3.80 | CX LogD: 3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.52 |
References
| 1. Peukert S, Hughes R, Nunez J, He G, Yan Z, Jain R, Llamas L, Luchansky S, Carlson A, Liang G, Kunjathoor V, Pietropaolo M, Shapiro J, Castellana A, Wu X, Bose A.. (2014) Discovery of 2-Pyridylpyrimidines as the First Orally Bioavailable GPR39 Agonists., 5 (10): [PMID:25313322] [10.1021/ml500240d] |
Source
Source(1):