| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA61348
Max Phase: Preclinical
Molecular Formula: C21H24ClN5
Molecular Weight: 381.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(CCCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C21H24ClN5/c22-17-9-7-16(8-10-17)19(20-5-1-2-12-25-20)11-13-26-21(23)6-3-4-18-14-24-15-27-18/h1-2,5,7-10,12,14-15,19H,3-4,6,11,13H2,(H2,23,26)(H,24,27)
Standard InChI Key: BODDNEXOKSACRX-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: 381.91 | Molecular Weight (Monoisotopic): 381.1720 | AlogP: 4.57 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.45 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.69 | CX LogP: 3.08 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.38 | Np Likeness Score: -0.77 |
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):