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

ID: ALA5175204

Chembl Id: CHEMBL5175204

PubChem CID: 168274032

Max Phase: Preclinical

Molecular Formula: C30H38FN6NaO4

Molecular Weight: 566.68

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H39FN6O4.Na/c1-21(2)16-27(36(20-26(38)17-29(40)41)18-22-9-11-25(31)12-10-22)30-32-33-34-37(30)14-5-8-28(39)35-15-13-23-6-3-4-7-24(23)19-35;/h3-4,6-7,9-12,21,26-27,38H,5,8,13-20H2,1-2H3,(H,40,41);/q;+1/p-1

Standard InChI Key:  VTPPEVVHNHBVMS-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: 566.68

Molecular Weight (Monoisotopic): 566.3017

AlogP: 3.60

#Rotatable Bonds: 14

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: 3.66

CX Basic pKa: 6.59

CX LogP: 1.02

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: -1.52

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