8-(3-hydroxy-2-(tetrazolo[1,5-a]quinolin-7-yl)propyl)-2-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4586813

Chembl Id: CHEMBL4586813

PubChem CID: 155567383

Max Phase: Preclinical

Molecular Formula: C25H28N6O4

Molecular Weight: 476.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(N2CCC3(CCN(CC(CO)c4ccc5c(ccc6nnnn65)c4)CC3)C2=O)COC1=O

Standard InChI:  InChI=1S/C25H28N6O4/c1-16-21(15-35-23(16)33)30-11-8-25(24(30)34)6-9-29(10-7-25)13-19(14-32)17-2-4-20-18(12-17)3-5-22-26-27-28-31(20)22/h2-5,12,19,32H,6-11,13-15H2,1H3

Standard InChI Key:  CEELTCYNAUGQMT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4586813

   ---

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: 476.54

Molecular Weight (Monoisotopic): 476.2172

AlogP: 1.50

#Rotatable Bonds: 5

Polar Surface Area: 113.16

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.70

CX Basic pKa: 9.30

CX LogP: 1.07

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -0.69

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