| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA60175
Max Phase: Preclinical
Molecular Formula: C22H27ClN4
Molecular Weight: 382.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C(CCNCCCCCc2c[nH]cn2)c2ccccn2)cc1
Standard InChI: InChI=1S/C22H27ClN4/c23-19-10-8-18(9-11-19)21(22-7-3-5-14-26-22)12-15-24-13-4-1-2-6-20-16-25-17-27-20/h3,5,7-11,14,16-17,21,24H,1-2,4,6,12-13,15H2,(H,25,27)
Standard InChI Key: ZJIDIEKNIVXLLL-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 251 Activities
Histamine H3 receptor 1015 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: 382.94 | Molecular Weight (Monoisotopic): 382.1924 | AlogP: 4.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 53.60 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.41 | CX LogP: 4.30 | CX LogD: 1.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.46 | Np Likeness Score: -0.72 |
References
| 1. Aslanian R, Mutahi Mw, Shih NY, Piwinski JJ, West R, Williams SM, She S, Wu RL, Hey JA.. (2003) Identification of a dual histamine H1/H3 receptor ligand based on the H1 antagonist chlorpheniramine., 13 (12): [PMID:12781173] [10.1016/s0960-894x(03)00357-3] |
Source
Source(1):