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Compounds
ALA2146870

5,5'-(2,2'-(piperazine-1,4-diyl)bis(ethane-2,1-diyl))diisobenzofuran-1(3H)-one

ID: ALA2146870

Chembl Id: CHEMBL2146870

PubChem CID: 56970632

Max Phase: Preclinical

Molecular Formula: C24H26N2O4

Molecular Weight: 406.48

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1OCc2cc(CCN3CCN(CCc4ccc5c(c4)COC5=O)CC3)ccc21

Standard InChI: InChI=1S/C24H26N2O4/c27-23-21-3-1-17(13-19(21)15-29-23)5-7-25-9-11-26(12-10-25)8-6-18-2-4-22-20(14-18)16-30-24(22)28/h1-4,13-14H,5-12,15-16H2

Standard InChI Key: PYUXNNYRCHVGKZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2146870
5-[2-[4-[2-(1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

Associated Targets(Human)

KCNJ1 Tchem ATP-sensitive inward rectifier potassium channel 1 (862 Activities)

Discover Target: KCNJ1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNJ10 Tbio ATP-sensitive inward rectifier potassium channel 10 (10 Activities)

Discover Target: KCNJ10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNJ13 Tchem Inward rectifier potassium channel 13 (9 Activities)

Discover Target: KCNJ13

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 406.48	Molecular Weight (Monoisotopic): 406.1893	AlogP: 2.43	#Rotatable Bonds: 6
Polar Surface Area: 59.08	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.70	CX Basic pKa: 7.84	CX LogP: 3.17	CX LogD: 2.60
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.69	Np Likeness Score: -0.15

References

1. Tang H, Walsh SP, Yan Y, de Jesus RK, Shahripour A, Teumelsan N, Zhu Y, Ha S, Owens KA, Thomas-Fowlkes BS, Felix JP, Liu J, Kohler M, Priest BT, Bailey T, Brochu R, Alonso-Galicia M, Kaczorowski GJ, Roy S, Yang L, Mills SG, Garcia ML, Pasternak A.. (2012) Discovery of Selective Small Molecule ROMK Inhibitors as Potential New Mechanism Diuretics., 3 (5): [PMID:24900480] [10.1021/ml3000066]
2. 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 (7): [PMID:27437080] [10.1021/acsmedchemlett.6b00122]

Source

Source(1):

Scientific Literature