| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA60524
Max Phase: Preclinical
Molecular Formula: C19H19ClN4O
Molecular Weight: 354.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(c1ccc(Cl)cc1)c1ccccn1)NCCc1c[nH]cn1
Standard InChI: InChI=1S/C19H19ClN4O/c20-15-6-4-14(5-7-15)17(18-3-1-2-9-22-18)11-19(25)23-10-8-16-12-21-13-24-16/h1-7,9,12-13,17H,8,10-11H2,(H,21,24)(H,23,25)
Standard InChI Key: DYSJRNDWTMFCAH-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 |
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Properties
| Molecular Weight: 354.84 | Molecular Weight (Monoisotopic): 354.1247 | AlogP: 3.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.10 | CX Basic pKa: 6.55 | CX LogP: 2.33 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.17 |
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):