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ID: ALA2413361
Max Phase: Preclinical
Molecular Formula: C17H23N3O3
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCCCOc1ccccc1)OCCCc1c[nH]cn1
Standard InChI: InChI=1S/C17H23N3O3/c21-17(23-12-6-7-15-13-18-14-20-15)19-10-4-5-11-22-16-8-2-1-3-9-16/h1-3,8-9,13-14H,4-7,10-12H2,(H,18,20)(H,19,21)
Standard InChI Key: KFZUMQYKIMGXGS-UHFFFAOYSA-N
Associated Targets(Human)
Histamine H4 receptor 3997 Activities
Histamine H3 receptor 10389 Activities
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Associated Targets(non-human)
Histamine H2 receptor 1693 Activities
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Histamine H1 receptor 2054 Activities
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Mus musculus 284745 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: 317.39 | Molecular Weight (Monoisotopic): 317.1739 | AlogP: 2.93 | #Rotatable Bonds: 10 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 6.57 | CX LogP: 2.25 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.66 | Np Likeness Score: -0.70 |
References
| 1. Sadek B, Shehab S, Więcek M, Subramanian D, Shafiullah M, Kieć-Kononowicz K, Adem A.. (2013) Anticonvulsant properties of histamine H3 receptor ligands belonging to N-substituted carbamates of imidazopropanol., 23 (17): [PMID:23891186] [10.1016/j.bmcl.2013.06.075] |
Source
Source(1):