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

ID: ALA211664

Chembl Id: CHEMBL211664

PubChem CID: 11646675

Max Phase: Preclinical

Molecular Formula: C15H18ClN7O

Molecular Weight: 347.81

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCc1ccccc1

Standard InChI:  InChI=1S/C15H18ClN7O/c16-11-13(18)22-12(17)10(21-11)14(24)23-15(19)20-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H4,17,18,22)(H3,19,20,23,24)

Standard InChI Key:  IMPHOLNVUFEBJF-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: 347.81Molecular Weight (Monoisotopic): 347.1261AlogP: 0.97#Rotatable Bonds: 5
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: 7.62CX LogP: 1.84CX LogD: 1.43
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.36Np Likeness Score: -0.60

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