| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272587
Max Phase: Preclinical
Molecular Formula: C6H12ClN3
Molecular Weight: 125.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)Cc1cnc[nH]1.Cl
Standard InChI: InChI=1S/C6H11N3.ClH/c1-5(7)2-6-3-8-4-9-6;/h3-5H,2,7H2,1H3,(H,8,9);1H
Standard InChI Key: XGAQKLNTQVMPCP-UHFFFAOYSA-N
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Histamine H1 receptor 2054 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: 125.17 | Molecular Weight (Monoisotopic): 125.0953 | AlogP: 0.30 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.70 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: 10.01 | CX LogP: -0.62 | CX LogD: -3.21 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.60 | Np Likeness Score: -0.31 |
References
| 1. Durant GJ, Emmett JC, Ganellin CR, Roe AM, Slater RA.. (1976) Potential histamine H2-receptor antagonists. 3. Methylhistamines., 19 (7): [PMID:7675] [10.1021/jm00229a013] |
Source
Source(1):