ID: ALA5182764

Max Phase: Preclinical

Molecular Formula: C22H33N6NaO4

Molecular Weight: 446.55

Representations

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

Standard InChI:  InChI=1S/C22H34N6O4.Na/c1-22(2,3)13-18(23-15-17(29)12-20(31)32)21-25-26-27-28(21)11-7-10-19(30)24-14-16-8-5-4-6-9-16;/h4-6,8-9,17-18,23,29H,7,10-15H2,1-3H3,(H,24,30)(H,31,32);/q;+1/p-1

Standard InChI Key:  JIEOUTKTCGBMMR-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: 446.55

Molecular Weight (Monoisotopic): 446.2642

AlogP: 1.67

#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: 4.10

CX Basic pKa: 7.74

CX LogP: -1.13

CX LogD: -1.27

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.15

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