N-[1-[(Z)-[[(5-bromopyridin-3-yl)amino]-(cyanoamino)methylidene]amino]-2,2-dichloropropyl]-4-chlorobenzamide

ID: ALA393831

Max Phase: Preclinical

Molecular Formula: C17H14BrCl3N6O

Molecular Weight: 504.60

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cncc(Br)c1

Standard InChI:  InChI=1S/C17H14BrCl3N6O/c1-17(20,21)15(26-14(28)10-2-4-12(19)5-3-10)27-16(24-9-22)25-13-6-11(18)7-23-8-13/h2-8,15H,1H3,(H,26,28)(H2,24,25,27)

Standard InChI Key:  SHZNAGUIFICORA-UHFFFAOYSA-N

Associated Targets(Human)

KCNJ11 Tclin Potassium channel, inwardly rectifying, subfamily J, member 11 (112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 504.60Molecular Weight (Monoisotopic): 501.9478AlogP: 4.29#Rotatable Bonds: 5
Polar Surface Area: 102.20Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.15CX LogP: 4.37CX LogD: 4.37
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.19Np Likeness Score: -1.52

References

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]

Source