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ID: ALA212705
Max Phase: Preclinical
Molecular Formula: C14H23N3
Molecular Weight: 233.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1nc([C@@H]2C[C@H]2CNCC2CCCCC2)c[nH]1
Standard InChI: InChI=1S/C14H23N3/c1-2-4-11(5-3-1)7-15-8-12-6-13(12)14-9-16-10-17-14/h9-13,15H,1-8H2,(H,16,17)/t12-,13+/m0/s1
Standard InChI Key: SGHHKDMDVKJWOL-QWHCGFSZSA-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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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: 233.36 | Molecular Weight (Monoisotopic): 233.1892 | AlogP: 2.68 | #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: 10.59 | CX LogP: 2.13 | CX LogD: -0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.82 | Np Likeness Score: 0.10 |
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):