(R)-5'-chloro-3-((S)-1-(4-chlorophenyl)ethyl)-1'-(pyridin-2-ylmethyl)-4,6-dihydrospiro[[1,2,3]triazolo[4,5-b]pyridine-7,3'-indoline]-2',5(3H)-dione

ID: ALA4515898

PubChem CID: 155540230

Max Phase: Preclinical

Molecular Formula: C26H20Cl2N6O2

Molecular Weight: 519.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(Cc2ccccn2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C26H20Cl2N6O2/c1-15(16-5-7-17(27)8-6-16)34-24-23(31-32-34)26(13-22(35)30-24)20-12-18(28)9-10-21(20)33(25(26)36)14-19-4-2-3-11-29-19/h2-12,15H,13-14H2,1H3,(H,30,35)/t15-,26+/m0/s1

Standard InChI Key:  WMCXQWQFEXVKAW-QWXGXRTQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515898

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.39

Molecular Weight (Monoisotopic): 518.1025

AlogP: 4.76

#Rotatable Bonds: 4

Polar Surface Area: 93.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 4.12

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.31

References

1. Xu J, Xie X, Ye N, Zou J, Chen H, White MA, Shi PY, Zhou J..  (2019)  Design, Synthesis, and Biological Evaluation of Substituted 4,6-Dihydrospiro[[1,2,3]triazolo[4,5-b]pyridine-7,3'-indoline]-2',5(3H)-dione Analogues as Potent NS4B Inhibitors for the Treatment of Dengue Virus Infection.,  62  (17): [PMID:31403780] [10.1021/acs.jmedchem.9b00698]

Source

Source(1):

• Scientific Literature