Sodium 4-((1-(1-(4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl)-1H-tetrazol-5-yl)-3,3-dimethylbutyl)(4-fluorobenzyl)amino)-3-hydroxybutanoate

ID: ALA5206575

Chembl Id: CHEMBL5206575

PubChem CID: 168296531

Max Phase: Preclinical

Molecular Formula: C31H40FN6NaO4

Molecular Weight: 580.71

Names and Identifiers

Canonical SMILES:  CC(C)(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccc(F)cc1)CC(O)CC(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C31H41FN6O4.Na/c1-31(2,3)18-27(37(21-26(39)17-29(41)42)19-22-10-12-25(32)13-11-22)30-33-34-35-38(30)15-6-9-28(40)36-16-14-23-7-4-5-8-24(23)20-36;/h4-5,7-8,10-13,26-27,39H,6,9,14-21H2,1-3H3,(H,41,42);/q;+1/p-1

Standard InChI Key:  FXRQRTFWNGVLOO-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 580.71

Molecular Weight (Monoisotopic): 580.3173

AlogP: 3.99

#Rotatable Bonds: 13

Polar Surface Area: 124.68

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa: 6.68

CX LogP: 1.31

CX LogD: 0.72

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.55

References

1. Ulgheri F, Spanu P, Deligia F, Loriga G, Fuggetta MP, de Haan I, Chandgudge A, Groves M, Domling A..  (2022)  Design, synthesis and biological evaluation of 1,5-disubstituted α-amino tetrazole derivatives as non-covalent inflammasome-caspase-1 complex inhibitors with potential application against immune and inflammatory disorders.,  229  [PMID:34823899] [10.1016/j.ejmech.2021.114002]

Source

Source(1):

• Scientific Literature