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ID: ALA2413359
Max Phase: Preclinical
Molecular Formula: C15H18ClN3O2
Molecular Weight: 307.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccc(Cl)cc1)OCCCc1c[nH]cn1
Standard InChI: InChI=1S/C15H18ClN3O2/c16-13-5-3-12(4-6-13)7-8-18-15(20)21-9-1-2-14-10-17-11-19-14/h3-6,10-11H,1-2,7-9H2,(H,17,19)(H,18,20)
Standard InChI Key: ZZKWKVIYOASMCL-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: 307.78 | Molecular Weight (Monoisotopic): 307.1088 | AlogP: 2.96 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: 6.57 | CX LogP: 2.64 | CX LogD: 2.59 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -0.79 |
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):