8-(2-(5H-tetrazolo[5,1-a]isoindol-7-yl)ethyl)-2-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4456154

Chembl Id: CHEMBL4456154

PubChem CID: 118665525

Max Phase: Preclinical

Molecular Formula: C23H26N6O3

Molecular Weight: 434.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(N2CCC3(CCN(CCc4ccc5c(c4)Cn4nnnc4-5)CC3)C2=O)COC1=O

Standard InChI:  InChI=1S/C23H26N6O3/c1-15-19(14-32-21(15)30)28-11-7-23(22(28)31)5-9-27(10-6-23)8-4-16-2-3-18-17(12-16)13-29-20(18)24-25-26-29/h2-3,12H,4-11,13-14H2,1H3

Standard InChI Key:  BSQXZHQSWBZCSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456154

   ---

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: 434.50

Molecular Weight (Monoisotopic): 434.2066

AlogP: 1.39

#Rotatable Bonds: 4

Polar Surface Area: 93.45

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.05

CX Basic pKa: 9.23

CX LogP: 1.30

CX LogD: -0.43

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.63

References

1. Aretz CD, Vadukoot AK, Hopkins CR..  (2019)  Discovery of Small Molecule Renal Outer Medullary Potassium (ROMK) Channel Inhibitors: A Brief History of Medicinal Chemistry Approaches To Develop Novel Diuretic Therapeutics.,  62  (19): [PMID:31034224] [10.1021/acs.jmedchem.8b01891]

Source

Source(1):

• Scientific Literature