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

ID: ALA4534171

Chembl Id: CHEMBL4534171

PubChem CID: 56970630

Max Phase: Preclinical

Molecular Formula: C26H30N2O4

Molecular Weight: 434.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(CCN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O

Standard InChI:  InChI=1S/C26H30N2O4/c1-17-19(3-5-21-23(17)15-31-25(21)29)7-9-27-11-13-28(14-12-27)10-8-20-4-6-22-24(18(20)2)16-32-26(22)30/h3-6H,7-16H2,1-2H3

Standard InChI Key:  QMYVYLTULYDWDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4534171

   5,5'-(Piperazine-1,4-diyldiethane-2,1-diyl)bis(4-methyl-2-benzofuran-1(3H)-one)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.54

Molecular Weight (Monoisotopic): 434.2206

AlogP: 3.05

#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: 13.77

CX Basic pKa: 7.93

CX LogP: 4.20

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: 0.04

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  (7): [PMID:27437080] [10.1021/acsmedchemlett.6b00122]

Source

Source(1):

• Scientific Literature