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

ID: ALA4559965

Chembl Id: CHEMBL4559965

PubChem CID: 49803320

Max Phase: Preclinical

Molecular Formula: C26H30N2O6

Molecular Weight: 466.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H30N2O6/c1-15-17(3-5-19-21(15)13-33-25(19)31)23(29)11-27-7-9-28(10-8-27)12-24(30)18-4-6-20-22(16(18)2)14-34-26(20)32/h3-6,23-24,29-30H,7-14H2,1-2H3

Standard InChI Key:  OCKGFTQIICXDQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559965

   5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-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: 466.53

Molecular Weight (Monoisotopic): 466.2104

AlogP: 2.03

#Rotatable Bonds: 6

Polar Surface Area: 99.54

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.30

CX Basic pKa: 7.27

CX LogP: 2.36

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: 0.08

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