ID: ALA4170980
Chembl Id: CHEMBL4170980
PubChem CID: 145950682
Max Phase: Preclinical
Molecular Formula: C17H18BrClN2O4S
Molecular Weight: 461.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Br)cc1C(C)NC(=O)N(C)S(=O)(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H18BrClN2O4S/c1-11(15-10-12(18)4-9-16(15)25-3)20-17(22)21(2)26(23,24)14-7-5-13(19)6-8-14/h4-11H,1-3H3,(H,20,22)
Standard InChI Key: YRFKSJWAHFGUOE-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: 461.77 | Molecular Weight (Monoisotopic): 459.9859 | AlogP: 4.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: ┄ | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.63 |
| 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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