(S)-8-(2-(6-chloro-5H-tetrazolo[5,1-a]isoindol-7-yl)-2-hydroxyethyl)-2-(4-methyl-5-oxo-2,5-dihydrofuran-3-yl)-2,8-diazaspiro[4.5]decan-1-one

ID: ALA4590425

Chembl Id: CHEMBL4590425

PubChem CID: 118665471

Max Phase: Preclinical

Molecular Formula: C23H25ClN6O4

Molecular Weight: 484.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(N2CCC3(CCN(C[C@@H](O)c4ccc5c(c4Cl)Cn4nnnc4-5)CC3)C2=O)COC1=O

Standard InChI:  InChI=1S/C23H25ClN6O4/c1-13-17(12-34-21(13)32)29-9-6-23(22(29)33)4-7-28(8-5-23)11-18(31)15-3-2-14-16(19(15)24)10-30-20(14)25-26-27-30/h2-3,18,31H,4-12H2,1H3/t18-/m1/s1

Standard InChI Key:  ISFIRMKOWDAWGE-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4590425

   ---

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: 484.94

Molecular Weight (Monoisotopic): 484.1626

AlogP: 1.53

#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: 10.07

CX Basic pKa: 8.05

CX LogP: 1.09

CX LogD: 0.34

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -0.64

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