ID: ALA5181912

Max Phase: Preclinical

Molecular Formula: C23H33N6NaO4

Molecular Weight: 458.56

Representations

Canonical SMILES:  CC(C)CC(NCC(O)CC(=O)[O-])c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]

Standard InChI:  InChI=1S/C23H34N6O4.Na/c1-16(2)12-20(24-14-19(30)13-22(32)33)23-25-26-27-29(23)10-5-8-21(31)28-11-9-17-6-3-4-7-18(17)15-28;/h3-4,6-7,16,19-20,24,30H,5,8-15H2,1-2H3,(H,32,33);/q;+1/p-1

Standard InChI Key:  KPJGGDQDRCNRLH-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: 458.56

Molecular Weight (Monoisotopic): 458.2642

AlogP: 1.55

#Rotatable Bonds: 12

Polar Surface Area: 133.47

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.73

CX Basic pKa: 7.69

CX LogP: -1.17

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.19

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