5-(1-(4-(2-(4-(1H-tetrazol-1-yl)phenyl)acetyl)piperazin-1-yl)propan-2-yl)-4-methylisobenzofuran-1(3H)-one

ID: ALA4522413

Chembl Id: CHEMBL4522413

PubChem CID: 69087441

Max Phase: Preclinical

Molecular Formula: C25H28N6O3

Molecular Weight: 460.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C(C)CN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O

Standard InChI:  InChI=1S/C25H28N6O3/c1-17(21-7-8-22-23(18(21)2)15-34-25(22)33)14-29-9-11-30(12-10-29)24(32)13-19-3-5-20(6-4-19)31-16-26-27-28-31/h3-8,16-17H,9-15H2,1-2H3

Standard InChI Key:  HCXHOHXXESMNJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4522413

   4-methyl-5-[1-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]propan-2-yl]-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: 460.54

Molecular Weight (Monoisotopic): 460.2223

AlogP: 2.13

#Rotatable Bonds: 6

Polar Surface Area: 93.45

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.31

CX LogP: 2.58

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.25

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