ID: ALA5187124

Max Phase: Preclinical

Molecular Formula: C21H25N6NaO4S

Molecular Weight: 458.54

Representations

Canonical SMILES:  O=C([O-])CC(O)CN[C@H](c1cccs1)c1nnnn1CCCC(=O)NCc1ccccc1.[Na+]

Standard InChI:  InChI=1S/C21H26N6O4S.Na/c28-16(12-19(30)31)14-23-20(17-8-5-11-32-17)21-24-25-26-27(21)10-4-9-18(29)22-13-15-6-2-1-3-7-15;/h1-3,5-8,11,16,20,23,28H,4,9-10,12-14H2,(H,22,29)(H,30,31);/q;+1/p-1/t16?,20-;/m1./s1

Standard InChI Key:  BEDBMMMMECNUNH-ALAWQYECSA-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: 458.54

Molecular Weight (Monoisotopic): 458.1736

AlogP: 1.35

#Rotatable Bonds: 13

Polar Surface Area: 142.26

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.20

CX Basic pKa: 6.83

CX LogP: -1.30

CX LogD: -1.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -1.64

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