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

ID: ALA5177960

Chembl Id: CHEMBL5177960

PubChem CID: 168276225

Max Phase: Preclinical

Molecular Formula: C26H39N6NaO6

Molecular Weight: 532.64

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H40N6O6.Na/c1-26(2,3)14-20(27-15-19(33)13-24(35)36)25-28-29-30-32(25)9-6-7-23(34)31-10-8-17-11-21(37-4)22(38-5)12-18(17)16-31;/h11-12,19-20,27,33H,6-10,13-16H2,1-5H3,(H,35,36);/q;+1/p-1

Standard InChI Key:  HKBGRGZVJOBIGB-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: 532.64

Molecular Weight (Monoisotopic): 532.3009

AlogP: 1.96

#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: 4.10

CX Basic pKa: 7.74

CX LogP: -1.18

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.96

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