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ID: ALA213133
Max Phase: Preclinical
Molecular Formula: C15H25N3
Molecular Weight: 247.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1nc([C@H]2C[C@H]2CCNCC2CCCCC2)c[nH]1
Standard InChI: InChI=1S/C15H25N3/c1-2-4-12(5-3-1)9-16-7-6-13-8-14(13)15-10-17-11-18-15/h10-14,16H,1-9H2,(H,17,18)/t13-,14+/m1/s1
Standard InChI Key: NESASFDNMLPZIR-KGLIPLIRSA-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: 247.39 | Molecular Weight (Monoisotopic): 247.2048 | AlogP: 3.07 | #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: 10.94 | CX LogP: 2.50 | CX LogD: -0.63 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.76 | Np Likeness Score: 0.05 |
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):