| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228789
Max Phase: Preclinical
Molecular Formula: C13H17N3O
Molecular Weight: 231.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccnc2c1ccc(=O)n2CCN(C)C
Standard InChI: InChI=1S/C13H17N3O/c1-10-6-7-14-13-11(10)4-5-12(17)16(13)9-8-15(2)3/h4-7H,8-9H2,1-3H3
Standard InChI Key: KHVQVMMIBBESQC-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H2 receptor 143 Activities
Canis familiaris 36305 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 231.30 | Molecular Weight (Monoisotopic): 231.1372 | AlogP: 1.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.07 | CX LogP: 1.37 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.22 |
References
| 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
Source(1):