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ID: ALA1789782
Max Phase: Preclinical
Molecular Formula: C13H21N3O2
Molecular Weight: 251.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C=C/CCNC(=O)OCCCc1c[nH]cn1
Standard InChI: InChI=1S/C13H21N3O2/c1-2-3-4-5-8-15-13(17)18-9-6-7-12-10-14-11-16-12/h3-4,10-11H,2,5-9H2,1H3,(H,14,16)(H,15,17)/b4-3+
Standard InChI Key: MGYBKSBRYYKADS-ONEGZZNKSA-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: 251.33 | Molecular Weight (Monoisotopic): 251.1634 | AlogP: 2.42 | #Rotatable Bonds: 8 |
| 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: 13.12 | CX Basic pKa: 6.57 | CX LogP: 1.88 | CX LogD: 1.82 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 0.39 |
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):