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

ID: ALA4456131

Chembl Id: CHEMBL4456131

PubChem CID: 118665473

Max Phase: Preclinical

Molecular Formula: C24H26N6O4

Molecular Weight: 462.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1CC2(CCN(C[C@@H](O)c3ccc4c(ccc5nnnn54)c3)CC2)C(=O)N1C1=CC(=O)OC1

Standard InChI:  InChI=1S/C24H26N6O4/c1-15-12-24(23(33)29(15)18-11-22(32)34-14-18)6-8-28(9-7-24)13-20(31)17-2-4-19-16(10-17)3-5-21-25-26-27-30(19)21/h2-5,10-11,15,20,31H,6-9,12-14H2,1H3/t15-,20+/m0/s1

Standard InChI Key:  SUFBPVQFOFQPFD-MGPUTAFESA-N

Alternative Forms

1. Parent:

   

   ALA4456131

   ---

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: 462.51

Molecular Weight (Monoisotopic): 462.2016

AlogP: 1.45

#Rotatable Bonds: 4

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: 10.19

CX Basic pKa: 8.83

CX LogP: 0.94

CX LogD: -0.26

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.76

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