ID: ALA3228812
Chembl Id: CHEMBL3228812
PubChem CID: 90668678
Max Phase: Preclinical
Molecular Formula: C15H21N3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2ccc(=O)n(CCCN(C)C)c2n1
Standard InChI: InChI=1S/C15H21N3O/c1-11-10-12(2)16-15-13(11)6-7-14(19)18(15)9-5-8-17(3)4/h6-7,10H,5,8-9H2,1-4H3
Standard InChI Key: FOXUEPFUIGLVIV-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: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| 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: 9.30 | CX LogP: 1.56 | CX LogD: -0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.48 |
| 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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