ID: ALA5201636

Max Phase: Preclinical

Molecular Formula: C23H27N6NaO4

Molecular Weight: 452.52

Representations

Canonical SMILES:  O=C([O-])CC(O)CNC(c1ccccc1)c1nnnn1CCCC(=O)NCc1ccccc1.[Na+]

Standard InChI:  InChI=1S/C23H28N6O4.Na/c30-19(14-21(32)33)16-25-22(18-10-5-2-6-11-18)23-26-27-28-29(23)13-7-12-20(31)24-15-17-8-3-1-4-9-17;/h1-6,8-11,19,22,25,30H,7,12-16H2,(H,24,31)(H,32,33);/q;+1/p-1

Standard InChI Key:  HVVKTBLAFDTGJX-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: 452.52

Molecular Weight (Monoisotopic): 452.2172

AlogP: 1.28

#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: 3.84

CX Basic pKa: 6.82

CX LogP: -1.27

CX LogD: -1.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.30

Np Likeness Score: -1.24

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