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ID: ALA78190
Max Phase: Preclinical
Molecular Formula: C15H21N3O
Molecular Weight: 259.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c(Nc2ncc[nH]2)cc1C(C)(C)C
Standard InChI: InChI=1S/C15H21N3O/c1-10-8-13(19-5)11(15(2,3)4)9-12(10)18-14-16-6-7-17-14/h6-9H,1-5H3,(H2,16,17,18)
Standard InChI Key: QELYRGGNEIAOKD-UHFFFAOYSA-N
Associated Targets(Human)
Adrenergic receptor alpha-1 948 Activities
Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Associated Targets(non-human)
Alpha-2b adrenergic receptor 94 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: 259.35 | Molecular Weight (Monoisotopic): 259.1685 | AlogP: 3.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.94 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: 8.62 | CX LogP: 3.88 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -0.81 |
References
| 1. Munk SA, Harcourt DA, Arasasingham PN, Burke JA, Kharlamb AB, Manlapaz CA, Padillo EU, Roberts D, Runde E, Williams L, Wheeler LA, Garst ME.. (1997) Synthesis and evaluation of 2-(arylamino)imidazoles as alpha 2-adrenergic agonists., 40 (1): [PMID:9016324] [10.1021/jm9605142] |
Source
Source(1):