ID: ALA3228813
Chembl Id: CHEMBL3228813
PubChem CID: 23335394
Max Phase: Preclinical
Molecular Formula: C16H23N3O
Molecular Weight: 273.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2ccc(=O)n(CCCCN(C)C)c2n1
Standard InChI: InChI=1S/C16H23N3O/c1-12-11-13(2)17-16-14(12)7-8-15(20)19(16)10-6-5-9-18(3)4/h7-8,11H,5-6,9-10H2,1-4H3
Standard InChI Key: BLDTVOQTFSAVNK-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 273.38 | Molecular Weight (Monoisotopic): 273.1841 | AlogP: 2.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.13 | Molecular Species: BASE | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.79 | CX LogP: 2.08 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.78 | Np Likeness Score: -1.41 |
| 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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