3-amino-6-chloro-N-(diaminomethylene)-5-(piperidin-1-yl)pyrazine-2-carboxamide

ID: ALA466311

Chembl Id: CHEMBL466311

Cas Number: 123529-15-7

PubChem CID: 195390

Max Phase: Preclinical

Molecular Formula: C11H16ClN7O

Molecular Weight: 297.75

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(N)=NC(=O)c1nc(Cl)c(N2CCCCC2)nc1N

Standard InChI:  InChI=1S/C11H16ClN7O/c12-7-9(19-4-2-1-3-5-19)17-8(13)6(16-7)10(20)18-11(14)15/h1-5H2,(H2,13,17)(H4,14,15,18,20)

Standard InChI Key:  MUXUBPXAMABMBB-UHFFFAOYSA-N

Associated Targets(Human)

ASIC3 Tchem Amiloride-sensitive cation channel 3 (217 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC9A5 Tchem Sodium/hydrogen exchanger 5 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Slc9a1 Sodium/hydrogen exchanger 1 (138 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc9a3 Sodium/hydrogen exchanger 3 (503 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: 297.75Molecular Weight (Monoisotopic): 297.1105AlogP: 0.12#Rotatable Bonds: 2
Polar Surface Area: 136.51Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.12CX LogP: 0.90CX LogD: 0.72
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.52Np Likeness Score: -0.93

References

1. Kuduk SD, Di Marco CN, Chang RK, Dipardo RM, Cook SP, Cato MJ, Jovanovska A, Urban MO, Leitl M, Spencer RH, Kane SA, Bilodeau MT, Hartman GD, Bock MG..  (2009)  Amiloride derived inhibitors of acid-sensing ion channel-3 (ASIC3).,  19  (9): [PMID:19339181] [10.1016/j.bmcl.2009.03.029]
2.  (2016)  Nhe3-binding compounds and methods for inhibiting phosphate transport,