ID: ALA454169
Max Phase: Preclinical
Molecular Formula: C18H17ClN2O4S
Molecular Weight: 392.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@@H]1O
Standard InChI: InChI=1S/C18H17ClN2O4S/c1-18(2)17(22)16(14-8-11(10-20)6-7-15(14)25-18)21-26(23,24)13-5-3-4-12(19)9-13/h3-9,16-17,21-22H,1-2H3/t16-,17+/m1/s1
Standard InChI Key: QISJFDJBGICRGI-SJORKVTESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 392.86 | Molecular Weight (Monoisotopic): 392.0598 | AlogP: 2.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.42 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.72 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.84 | Np Likeness Score: -0.65 |
| 1. Zhang X, Qiu Y, Li X, Bhattacharjee S, Woods M, Kraft P, Lundeen SG, Sui Z.. (2009) Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence., 17 (2): [PMID:19101153] [10.1016/j.bmc.2008.11.055] |
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