ID: ALA3228817
Chembl Id: CHEMBL3228817
PubChem CID: 45117450
Max Phase: Preclinical
Molecular Formula: C13H16N2O
Molecular Weight: 216.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCn1c(=O)ccc2ccccc21
Standard InChI: InChI=1S/C13H16N2O/c1-14(2)9-10-15-12-6-4-3-5-11(12)7-8-13(15)16/h3-8H,9-10H2,1-2H3
Standard InChI Key: GRNJXTHUPZCPBT-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: Small molecule | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 216.28 | Molecular Weight (Monoisotopic): 216.1263 | AlogP: 1.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 25.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.20 | CX LogP: 1.48 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.78 | Np Likeness Score: -1.25 |
| 1. Bolhofer WA, Hoffman JM, Habecker CN, Pietruszkiewicz AM, Cragoe EJ, Torchiana ML.. (1979) Inhibition of gastric acid secretion by 1,8-naphthyridin-2(1H)-ones., 22 (3): [PMID:423213] [10.1021/jm00189a016] |
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