US9018211, 12

ID: ALA3696479

Chembl Id: CHEMBL3696479

PubChem CID: 49804478

Max Phase: Preclinical

Molecular Formula: C26H30N2O5

Molecular Weight: 450.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CCN2CCN(CC(O)c3ccc4c(c3C)COC4=O)CC2)ccc2c1COC2=O

Standard InChI:  InChI=1S/C26H30N2O5/c1-16-18(3-4-20-22(16)14-32-25(20)30)7-8-27-9-11-28(12-10-27)13-24(29)19-5-6-21-23(17(19)2)15-33-26(21)31/h3-6,24,29H,7-15H2,1-2H3

Standard InChI Key:  FRTFPWJYBDIGEF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3696479

   5-(1-hydroxy-2-{4-[2-(4-methyl-1-oxo-1,3-dihydro-2-benzofuran-5-yl)ethyl]piperazine-1-yl}ethyl)-4-methyl-2-benzofuran-1(3H)-one

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

Calculated Properties

Molecular Weight: 450.54

Molecular Weight (Monoisotopic): 450.2155

AlogP: 2.54

#Rotatable Bonds: 6

Polar Surface Area: 79.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 7.62

CX LogP: 3.28

CX LogD: 2.86

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.68

Np Likeness Score: 0.01

References

1.  (2015)  Inhibitors of the renal outer medullary potassium channel, 

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(2):

• Scientific Literature
• BindingDB Database