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ID: ALA48603
Max Phase: Preclinical
Molecular Formula: C18H24N2O4S
Molecular Weight: 364.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN([C@@H]1CCN2CCc3c(oc4ccccc34)[C@@H]2C1)S(=O)(=O)CCO
Standard InChI: InChI=1S/C18H24N2O4S/c1-19(25(22,23)11-10-21)13-6-8-20-9-7-15-14-4-2-3-5-17(14)24-18(15)16(20)12-13/h2-5,13,16,21H,6-12H2,1H3/t13-,16+/m1/s1
Standard InChI Key: KPPZSBMFUSDGBU-CJNGLKHVSA-N
Associated Targets(non-human)
Alpha-2a adrenergic receptor 162 Activities
Adrenergic receptor alpha-2 3313 Activities
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Alpha-1a adrenergic receptor 303 Activities
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Rattus norvegicus 775804 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: 364.47 | Molecular Weight (Monoisotopic): 364.1457 | AlogP: 1.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.20 | CX LogP: 0.30 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -0.29 |
References
| 1. Huff JR, Anderson PS, Baldwin JJ, Clineschmidt BV, Guare JP, Lotti VJ, Pettibone DJ, Randall WC, Vacca JP.. (1985) N-(1,3,4,6,7,12b-hexahydro-2H-benzo[b]furo[2,3-a]quinolizin -2-yl)-N- methyl-2-hydroxyethane-sulfonamide: a potent and selective alpha 2-adrenoceptor antagonist., 28 (12): [PMID:2999400] [10.1021/jm00150a002] |
Source
Source(1):