ID: ALA4171086
Chembl Id: CHEMBL4171086
PubChem CID: 145951549
Max Phase: Preclinical
Molecular Formula: C17H20N2O5S
Molecular Weight: 364.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(OC)c(CNC(=O)N(C)S(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C17H20N2O5S/c1-19(25(21,22)15-7-5-4-6-8-15)17(20)18-12-13-11-14(23-2)9-10-16(13)24-3/h4-11H,12H2,1-3H3,(H,18,20)
Standard InChI Key: AJKHUEMRJDHOHY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 364.42 | Molecular Weight (Monoisotopic): 364.1093 | AlogP: 2.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.62 | CX Basic pKa: ┄ | CX LogP: 2.09 | CX LogD: 2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -1.27 |
| 1. Bouhedja M, Peres B, Fhayli W, Ghandour Z, Boumendjel A, Faury G, Khelili S.. (2018) Design, synthesis and biological evaluation of novel ring-opened cromakalim analogues with relaxant effects on vascular and respiratory smooth muscles and as stimulators of elastin synthesis., 144 [PMID:29291445] [10.1016/j.ejmech.2017.12.071] |
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