ID: ALA391369
Max Phase: Preclinical
Molecular Formula: C17H14BrCl3N6O
Molecular Weight: 504.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
Standard InChI: InChI=1S/C17H14BrCl3N6O/c1-17(20,21)15(26-14(28)10-2-4-11(18)5-3-10)27-16(24-9-22)25-12-6-7-13(19)23-8-12/h2-8,15H,1H3,(H,26,28)(H2,24,25,27)
Standard InChI Key: NNTNBYRPLFTPRX-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: 504.60 | Molecular Weight (Monoisotopic): 501.9478 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.14 | Np Likeness Score: -1.54 |
| 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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