Sodium 4-((cyclopropyl(1-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl)-1H-tetrazol-5-yl)methyl)amino)-3-hydroxybutanoate

ID: ALA5191747

Chembl Id: CHEMBL5191747

PubChem CID: 168289120

Max Phase: Preclinical

Molecular Formula: C24H33N6NaO6

Molecular Weight: 502.57

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(C(=O)CCCn1nnnc1C(NCC(O)CC(=O)[O-])C1CC1)CC2.[Na+]

Standard InChI:  InChI=1S/C24H34N6O6.Na/c1-35-19-10-16-7-9-29(14-17(16)11-20(19)36-2)21(32)4-3-8-30-24(26-27-28-30)23(15-5-6-15)25-13-18(31)12-22(33)34;/h10-11,15,18,23,25,31H,3-9,12-14H2,1-2H3,(H,33,34);/q;+1/p-1

Standard InChI Key:  BSCBLALIZBFUGC-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

Calculated Properties

Molecular Weight: 502.57

Molecular Weight (Monoisotopic): 502.2540

AlogP: 0.93

#Rotatable Bonds: 13

Polar Surface Area: 151.93

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.83

CX Basic pKa: 7.64

CX LogP: -2.32

CX LogD: -2.48

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.02

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