| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA213250
Max Phase: Preclinical
Molecular Formula: C14H16ClN3
Molecular Weight: 261.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CNC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
Standard InChI: InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)6-16-7-11-5-13(11)14-8-17-9-18-14/h1-4,8-9,11,13,16H,5-7H2,(H,17,18)/t11-,13+/m0/s1
Standard InChI Key: QGRLYCYTQSXMLL-WCQYABFASA-N
Associated Targets(Human)
HRH3 Tclin Histamine H3 receptor (10389 Activities)
HRH4 Tchem Histamine receptor (H3 and H4) (48 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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HRH4 Tchem Histamine H4 receptor (3997 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: 261.76 | Molecular Weight (Monoisotopic): 261.1033 | AlogP: 2.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.71 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 2.35 | CX LogD: 0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -0.50 |
References
| 1. Watanabe M, Kazuta Y, Hayashi H, Yamada S, Matsuda A, Shuto S.. (2006) Stereochemical diversity-oriented conformational restriction strategy. Development of potent histamine H3 and/or H4 receptor antagonists with an imidazolylcyclopropane structure., 49 (18): [PMID:16942032] [10.1021/jm0603318] |
Source
Source(1):