(6S)-6-fluoro-8-((R)-2-hydroxy-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: ALA4456474

Chembl Id: CHEMBL4456474

PubChem CID: 155524638

Max Phase: Preclinical

Molecular Formula: C23H25FN6O4

Molecular Weight: 468.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4)Cn4nnnc4-5)C[C@H]3F)C2=O)COC1=O

Standard InChI:  InChI=1S/C23H25FN6O4/c1-13-17(12-34-21(13)32)29-7-5-23(22(29)33)4-6-28(11-19(23)24)10-18(31)14-2-3-16-15(8-14)9-30-20(16)25-26-27-30/h2-3,8,18-19,31H,4-7,9-12H2,1H3/t18-,19+,23?/m0/s1

Standard InChI Key:  JRIWLLOBCGOEOS-HXIJRHRVSA-N

Alternative Forms

1. Parent:

   

   ALA4456474

   ---

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: 468.49

Molecular Weight (Monoisotopic): 468.1921

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 113.68

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.81

CX Basic pKa: 7.29

CX LogP: 0.46

CX LogD: 0.21

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.56

Np Likeness Score: -0.52

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