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N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[3-(4-hydroxyphenyl)propyl]-guanidine ID: ALA211793
Chembl Id: CHEMBL211793
PubChem CID: 11703297
Max Phase: Preclinical
Molecular Formula: C15H18ClN7O2
Molecular Weight: 363.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccc(O)cc1
Standard InChI: InChI=1S/C15H18ClN7O2/c16-11-13(18)22-12(17)10(21-11)14(25)23-15(19)20-7-1-2-8-3-5-9(24)6-4-8/h3-6,24H,1-2,7H2,(H4,17,18,22)(H3,19,20,23,25)
Standard InChI Key: XQIFVJWXIHXSHK-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 363.81Molecular Weight (Monoisotopic): 363.1211AlogP: 0.68#Rotatable Bonds: 5Polar Surface Area: 165.53Molecular Species: NEUTRALHBA: 6HBD: 5#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 8#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.30CX Basic pKa: 7.54CX LogP: 1.54CX LogD: 1.17Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.29Np Likeness Score: -0.32
References 1. Hirsh AJ, Molino BF, Zhang J, Astakhova N, Geiss WB, Sargent BJ, Swenson BD, Usyatinsky A, Wyle MJ, Boucher RC, Smith RT, Zamurs A, Johnson MR.. (2006) Design, synthesis, and structure-activity relationships of novel 2-substituted pyrazinoylguanidine epithelial sodium channel blockers: drugs for cystic fibrosis and chronic bronchitis., 49 (14): [PMID:16821771 ] [10.1021/jm051134w ]