5,5'-(2,2'-(piperazine-1,4-diyl)bis(1-fluoroethane-2,1-diyl))bis(4-methylisobenzofuran-1(3H)-one)

ID: ALA4573466

Chembl Id: CHEMBL4573466

PubChem CID: 49804185

Max Phase: Preclinical

Molecular Formula: C26H28F2N2O4

Molecular Weight: 470.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1c(C(F)CN2CCN(CC(F)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O

Standard InChI:  InChI=1S/C26H28F2N2O4/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(27)11-29-7-9-30(10-8-29)12-24(28)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24H,7-14H2,1-2H3

Standard InChI Key:  VYYGLESFPYPITB-UHFFFAOYSA-N

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 470.52Molecular Weight (Monoisotopic): 470.2017AlogP: 3.98#Rotatable Bonds: 6
Polar Surface Area: 59.08Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: 13.52CX Basic pKa: 6.07CX LogP: 4.14CX LogD: 4.12
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.60Np Likeness Score: -0.02

References

1. Tang H, Zhu Y, Teumelsan N, Walsh SP, Shahripour A, Priest BT, Swensen AM, Felix JP, Brochu RM, Bailey T, Thomas-Fowlkes B, Pai LY, Hampton C, Corona A, Hernandez M, Metzger J, Forrest M, Zhou X, Owens K, Tong V, Parmee E, Roy S, Kaczorowski GJ, Yang L, Alonso-Galicia M, Garcia ML, Pasternak A..  (2016)  Discovery of MK-7145, an Oral Small Molecule ROMK Inhibitor for the Treatment of Hypertension and Heart Failure.,  (7): [PMID:27437080] [10.1021/acsmedchemlett.6b00122]

Source