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

ID: ALA5185782

Chembl Id: CHEMBL5185782

PubChem CID: 168284261

Max Phase: Preclinical

Molecular Formula: C30H39N6NaO4

Molecular Weight: 548.69

Names and Identifiers

Canonical SMILES:  CC(C)CC(c1nnnn1CCCC(=O)N1CCc2ccccc2C1)N(Cc1ccccc1)CC(O)CC(=O)[O-].[Na+]

Standard InChI:  InChI=1S/C30H40N6O4.Na/c1-22(2)17-27(35(21-26(37)18-29(39)40)19-23-9-4-3-5-10-23)30-31-32-33-36(30)15-8-13-28(38)34-16-14-24-11-6-7-12-25(24)20-34;/h3-7,9-12,22,26-27,37H,8,13-21H2,1-2H3,(H,39,40);/q;+1/p-1

Standard InChI Key:  AYENTQLOVQHZSM-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: 548.69

Molecular Weight (Monoisotopic): 548.3111

AlogP: 3.46

#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: 3.86

CX Basic pKa: 6.85

CX LogP: 0.85

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.31

Np Likeness Score: -1.35

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