N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-(4-phenylbutyl)guanidine

ID: ALA209659

Chembl Id: CHEMBL209659

PubChem CID: 11553041

Max Phase: Preclinical

Molecular Formula: C16H20ClN7O

Molecular Weight: 361.84

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1

Standard InChI:  InChI=1S/C16H20ClN7O/c17-12-14(19)23-13(18)11(22-12)15(25)24-16(20)21-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,18,19,23)(H3,20,21,24,25)

Standard InChI Key:  DSMWIRSXENVRQV-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: 361.84Molecular Weight (Monoisotopic): 361.1418AlogP: 1.36#Rotatable Bonds: 6
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: 7.54CX LogP: 2.29CX LogD: 1.92
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.34Np Likeness Score: -0.50

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