Sodium 4-(((S)-(1-(4-(3,4-dihydroisoquinolin-2(1H)-yl)-4-oxobutyl)-1H-tetrazol-5-yl)(phenyl)methyl)amino)-3-hydroxybutanoate

ID: ALA5191559

PubChem CID: 168290063

Max Phase: Preclinical

Molecular Formula: C25H29N6NaO4

Molecular Weight: 478.55

Names and Identifiers

Canonical SMILES:  O=C([O-])CC(O)CN[C@@H](c1ccccc1)c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]

Standard InChI:  InChI=1S/C25H30N6O4.Na/c32-21(15-23(34)35)16-26-24(19-8-2-1-3-9-19)25-27-28-29-31(25)13-6-11-22(33)30-14-12-18-7-4-5-10-20(18)17-30;/h1-5,7-10,21,24,26,32H,6,11-17H2,(H,34,35);/q;+1/p-1/t21?,24-;/m0./s1

Standard InChI Key:  ZUPOLCSLDPCFJZ-BNRSUNCTSA-M

Molfile:  

     RDKit          2D

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    0.8200    1.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    2.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    3.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    3.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9640   -0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  2 16  1  0
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 18 19  1  0
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  7 31  1  1
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M  CHG  2   1   1  13  -1
M  END

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: 478.55

Molecular Weight (Monoisotopic): 478.2329

AlogP: 1.55

#Rotatable Bonds: 11

Polar Surface Area: 133.47

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.54

CX Basic pKa: 6.82

CX LogP: -1.01

CX LogD: -1.56

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.32

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