N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-(8-phenyloctyl)guanidine

ID: ALA210866

Chembl Id: CHEMBL210866

PubChem CID: 11719431

Max Phase: Preclinical

Molecular Formula: C20H28ClN7O

Molecular Weight: 417.95

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCCCCCc1ccccc1

Standard InChI:  InChI=1S/C20H28ClN7O/c21-16-18(23)27-17(22)15(26-16)19(29)28-20(24)25-13-9-4-2-1-3-6-10-14-11-7-5-8-12-14/h5,7-8,11-12H,1-4,6,9-10,13H2,(H4,22,23,27)(H3,24,25,28,29)

Standard InChI Key:  NNWARKSNMNYVPD-UHFFFAOYSA-N

Associated Targets(Human)

SCNN1A Tclin Amiloride-sensitive sodium channel alpha-subunit (48 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

Calculated Properties

Molecular Weight: 417.95Molecular Weight (Monoisotopic): 417.2044AlogP: 2.92#Rotatable Bonds: 10
Polar Surface Area: 145.30Molecular Species: NEUTRALHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 7#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.50CX LogP: 4.07CX LogD: 3.72
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.26Np Likeness Score: -0.40

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]

Source