| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3694828
Max Phase: Preclinical
Molecular Formula: C8H15N5
Molecular Weight: 181.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCCN)c1ccnc(N)n1
Standard InChI: InChI=1S/C8H15N5/c1-13(6-2-4-9)7-3-5-11-8(10)12-7/h3,5H,2,4,6,9H2,1H3,(H2,10,11,12)
Standard InChI Key: YRFPUFORQQMIOC-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: -0.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.06 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.82 | CX LogP: -0.13 | CX LogD: -2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.67 | Np Likeness Score: -0.81 |
References
| 1. (2014) 4-substituted-2-amino-pyrimidine derivatives, |
Source
Source(1):