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ID: ALA213886
Max Phase: Preclinical
Molecular Formula: C15H18ClN3
Molecular Weight: 275.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CNCC[C@@H]2C[C@H]2c2c[nH]cn2)cc1
Standard InChI: InChI=1S/C15H18ClN3/c16-13-3-1-11(2-4-13)8-17-6-5-12-7-14(12)15-9-18-10-19-15/h1-4,9-10,12,14,17H,5-8H2,(H,18,19)/t12-,14-/m1/s1
Standard InChI Key: BOQXUEKBVIXPKQ-TZMCWYRMSA-N
Associated Targets(Human)
HRH3 Tclin Histamine H3 receptor (10389 Activities)
HRH4 Tchem Histamine receptor (H3 and H4) (48 Activities)
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HRH4 Tchem Histamine H4 receptor (3997 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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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: 275.78 | Molecular Weight (Monoisotopic): 275.1189 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| 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: 9.52 | CX LogP: 2.72 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.57 |
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):