| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA418653
Max Phase: Preclinical
Molecular Formula: C20H23N5O
Molecular Weight: 349.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(c1ccccn1)c1ccccn1)NCCCCc1c[nH]cn1
Standard InChI: InChI=1S/C20H23N5O/c26-20(24-12-4-1-7-16-14-21-15-25-16)13-17(18-8-2-5-10-22-18)19-9-3-6-11-23-19/h2-3,5-6,8-11,14-15,17H,1,4,7,12-13H2,(H,21,25)(H,24,26)
Standard InChI Key: JBXSKUKOMYVPOG-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 |
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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: 349.44 | Molecular Weight (Monoisotopic): 349.1903 | AlogP: 2.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.75 | CX LogP: 1.63 | CX LogD: 1.55 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: -0.78 |
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):