ID: ALA5206020

Max Phase: Preclinical

Molecular Formula: C20H27N6NaO4

Molecular Weight: 416.48

Representations

Canonical SMILES:  O=C([O-])CC(O)CNC(c1nnnn1CCCC(=O)NCc1ccccc1)C1CC1.[Na+]

Standard InChI:  InChI=1S/C20H28N6O4.Na/c27-16(11-18(29)30)13-22-19(15-8-9-15)20-23-24-25-26(20)10-4-7-17(28)21-12-14-5-2-1-3-6-14;/h1-3,5-6,15-16,19,22,27H,4,7-13H2,(H,21,28)(H,29,30);/q;+1/p-1

Standard InChI Key:  IOZYVGILZUUOKO-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: 416.48

Molecular Weight (Monoisotopic): 416.2172

AlogP: 0.65

#Rotatable Bonds: 13

Polar Surface Area: 142.26

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.83

CX Basic pKa: 7.64

CX LogP: -2.26

CX LogD: -2.43

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.37

Np Likeness Score: -1.22

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