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

ID: ALA5172568

Chembl Id: CHEMBL5172568

PubChem CID: 168271144

Max Phase: Preclinical

Molecular Formula: C31H41N6NaO4

Molecular Weight: 562.72

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H42N6O4.Na/c1-31(2,3)19-27(36(22-26(38)18-29(40)41)20-23-10-5-4-6-11-23)30-32-33-34-37(30)16-9-14-28(39)35-17-15-24-12-7-8-13-25(24)21-35;/h4-8,10-13,26-27,38H,9,14-22H2,1-3H3,(H,40,41);/q;+1/p-1

Standard InChI Key:  KOKUTLNBXAGQOE-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: 562.72

Molecular Weight (Monoisotopic): 562.3268

AlogP: 3.85

#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: 3.91

CX Basic pKa: 6.93

CX LogP: 1.13

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.32

Np Likeness Score: -1.38

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