ID: ALA3228804
Chembl Id: CHEMBL3228804
PubChem CID: 23335372
Max Phase: Preclinical
Molecular Formula: C12H15N3O
Molecular Weight: 217.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2ccc(=O)n(CCN)c2n1
Standard InChI: InChI=1S/C12H15N3O/c1-8-7-9(2)14-12-10(8)3-4-11(16)15(12)6-5-13/h3-4,7H,5-6,13H2,1-2H3
Standard InChI Key: MTQSYXPWZZWFQF-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: 217.27 | Molecular Weight (Monoisotopic): 217.1215 | AlogP: 0.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.91 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.99 | CX LogP: 0.69 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -1.22 |
| 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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