| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694845
Max Phase: Preclinical
Molecular Formula: C8H15N5
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(N)CNc1ccnc(N)n1
Standard InChI: InChI=1S/C8H15N5/c1-8(2,10)5-12-6-3-4-11-7(9)13-6/h3-4H,5,10H2,1-2H3,(H3,9,11,12,13)
Standard InChI Key: FYQMDSGCGAIEFE-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 181.24 | Molecular Weight (Monoisotopic): 181.1327 | AlogP: 0.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.09 | CX LogP: -0.13 | CX LogD: -2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.62 | Np Likeness Score: -0.57 |
References
| 1. (2014) 4-substituted-2-amino-pyrimidine derivatives, |
Source
Source(1):