ID: ALA3228803
Chembl Id: CHEMBL3228803
PubChem CID: 90668675
Max Phase: Preclinical
Molecular Formula: C12H14N2O
Molecular Weight: 202.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(=O)ccc2c(C)cc(C)nc21
Standard InChI: InChI=1S/C12H14N2O/c1-4-14-11(15)6-5-10-8(2)7-9(3)13-12(10)14/h5-7H,4H2,1-3H3
Standard InChI Key: WWWOSHGSCWSTNT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 202.26 | Molecular Weight (Monoisotopic): 202.1106 | AlogP: 2.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.90 | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.71 | Np Likeness Score: -1.39 |
| 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] |
Source(1):
