| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA58549
Max Phase: Preclinical
Molecular Formula: C20H21ClN4O
Molecular Weight: 368.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCc1c[nH]cn1)NCCC(c1ccc(Cl)cc1)c1ccccn1
Standard InChI: InChI=1S/C20H21ClN4O/c21-16-6-4-15(5-7-16)18(19-3-1-2-11-23-19)10-12-24-20(26)9-8-17-13-22-14-25-17/h1-7,11,13-14,18H,8-10,12H2,(H,22,25)(H,24,26)
Standard InChI Key: BTMIKSCMGOOYRY-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: 368.87 | Molecular Weight (Monoisotopic): 368.1404 | AlogP: 3.73 | #Rotatable Bonds: 8 |
| 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: 13.11 | CX Basic pKa: 6.57 | CX LogP: 2.62 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.18 |
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):