| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694827
Max Phase: Preclinical
Molecular Formula: C8H15N5
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCCNc1ccnc(N)n1
Standard InChI: InChI=1S/C8H15N5/c1-10-4-2-5-11-7-3-6-12-8(9)13-7/h3,6,10H,2,4-5H2,1H3,(H3,9,11,12,13)
Standard InChI Key: VWXNURUJIXIAMU-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H3 receptor 10389 Activities
Associated Targets(non-human)
Histamine H3 receptor 2579 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: 181.24 | Molecular Weight (Monoisotopic): 181.1327 | AlogP: 0.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.86 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: -0.34 | CX LogD: -3.32 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.56 | Np Likeness Score: -0.71 |
References
| 1. (2014) 4-substituted-2-amino-pyrimidine derivatives, |
Source
Source(1):