| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA58239
Max Phase: Preclinical
Molecular Formula: C22H26ClN5O
Molecular Weight: 411.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C22H26ClN5O/c23-18-9-7-17(8-10-18)20(21-6-2-4-12-25-21)11-14-27-22(29)26-13-3-1-5-19-15-24-16-28-19/h2,4,6-10,12,15-16,20H,1,3,5,11,13-14H2,(H,24,28)(H2,26,27,29)
Standard InChI Key: PWSIXOXFPXIHAG-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 |
|---|
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: 411.94 | Molecular Weight (Monoisotopic): 411.1826 | AlogP: 4.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 82.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 3.14 | CX LogD: 3.06 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: -1.06 |
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):