ID: ALA5192491

Max Phase: Preclinical

Molecular Formula: C24H35N6NaO4

Molecular Weight: 472.59

Representations

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

Standard InChI:  InChI=1S/C24H36N6O4.Na/c1-24(2,3)14-20(25-15-19(31)13-22(33)34)23-26-27-28-30(23)11-6-9-21(32)29-12-10-17-7-4-5-8-18(17)16-29;/h4-5,7-8,19-20,25,31H,6,9-16H2,1-3H3,(H,33,34);/q;+1/p-1

Standard InChI Key:  FCWGEYDEKGZDRT-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

Properties

Molecular Weight: 472.59

Molecular Weight (Monoisotopic): 472.2798

AlogP: 1.94

#Rotatable Bonds: 11

Polar Surface Area: 133.47

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa: 7.74

CX LogP: -0.87

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.23

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