ID: ALA5187240

Max Phase: Preclinical

Molecular Formula: C18H25N6NaO4

Molecular Weight: 390.44

Representations

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

Standard InChI:  InChI=1S/C18H26N6O4.Na/c1-13(19-12-15(25)10-17(27)28)18-21-22-23-24(18)9-5-8-16(26)20-11-14-6-3-2-4-7-14;/h2-4,6-7,13,15,19,25H,5,8-12H2,1H3,(H,20,26)(H,27,28);/q;+1/p-1

Standard InChI Key:  MRQXDLPJORVWDL-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: 390.44

Molecular Weight (Monoisotopic): 390.2016

AlogP: 0.26

#Rotatable Bonds: 12

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: 3.77

CX Basic pKa: 7.41

CX LogP: -2.69

CX LogD: -2.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.35

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