| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3272588
Max Phase: Preclinical
Molecular Formula: C8H16ClN3
Molecular Weight: 153.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncc(CCN(C)C)[nH]1.Cl
Standard InChI: InChI=1S/C8H15N3.ClH/c1-7-9-6-8(10-7)4-5-11(2)3;/h6H,4-5H2,1-3H3,(H,9,10);1H
Standard InChI Key: ICTZJYHUAWCCFC-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: 153.23 | Molecular Weight (Monoisotopic): 153.1266 | AlogP: 0.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.95 | CX Basic pKa: 8.94 | CX LogP: -0.10 | CX LogD: -1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.70 | Np Likeness Score: -0.66 |
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):