ID: ALA238487
Max Phase: Preclinical
Molecular Formula: C18H17Cl3N6O2
Molecular Weight: 455.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)cn1
Standard InChI: InChI=1S/C18H17Cl3N6O2/c1-18(20,21)16(26-15(28)11-3-5-12(19)6-4-11)27-17(24-10-22)25-13-7-8-14(29-2)23-9-13/h3-9,16H,1-2H3,(H,26,28)(H2,24,25,27)
Standard InChI Key: OZFHVRJRMHPLEO-UHFFFAOYSA-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: 455.73 | Molecular Weight (Monoisotopic): 454.0479 | AlogP: 3.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.20 | Np Likeness Score: -1.68 |
| 1. Perez-Medrano A, Brune ME, Buckner SA, Coghlan MJ, Fey TA, Gopalakrishnan M, Gregg RJ, Kort ME, Scott VE, Sullivan JP, Whiteaker KL, Carroll WA.. (2007) Structure-activity studies of novel cyanoguanidine ATP-sensitive potassium channel openers for the treatment of overactive bladder., 50 (24): [PMID:17973362] [10.1021/jm7010194] |
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