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ID: ALA1203300
Max Phase: Preclinical
Molecular Formula: C22H27ClN4O4S
Molecular Weight: 442.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)CCC1(CCN(CCc3ccc4nonc4c3)CC1)O2.Cl
Standard InChI: InChI=1S/C22H26N4O4S.ClH/c1-31(27,28)25-18-3-5-21-17(15-18)6-8-22(29-21)9-12-26(13-10-22)11-7-16-2-4-19-20(14-16)24-30-23-19;/h2-5,14-15,25H,6-13H2,1H3;1H
Standard InChI Key: YLGAKNOXPNICCJ-UHFFFAOYSA-N
Associated Targets(non-human)
Mustela putorius furo 1007 Activities
Alpha-1a adrenergic receptor 303 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: 442.54 | Molecular Weight (Monoisotopic): 442.1675 | AlogP: 3.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.56 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 8.87 | CX LogP: 1.88 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.65 | Np Likeness Score: -1.19 |
References
| 1. Elliott JM, Selnick HG, Claremon DA, Baldwin JJ, Buhrow SA, Butcher JW, Habecker CN, King SW, Lynch JJ, Phillips BT.. (1992) 4-Oxospiro[benzopyran-2,4'-piperidines] as class III antiarrhythmic agents. Pharmacological studies on 3,4-dihydro-1'-[2-(benzofurazan-5-yl)- ethyl]-6-methanesulfonamidospiro[(2H)-1-benzopyran-2,4'-piperidin]-4-on e (L-691,121)., 35 (21): [PMID:1433205] [10.1021/jm00099a028] |
Source
Source(1):