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

ID: ALA4521186

PubChem CID: 155542411

Max Phase: Preclinical

Molecular Formula: C26H27Cl2N5O4

Molecular Weight: 544.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(CN1C(=O)[C@]2(CC(=O)Nc3c2nnn3[C@@H](C)c2ccc(Cl)cc2)c2cc(Cl)ccc21)OCC

Standard InChI:  InChI=1S/C26H27Cl2N5O4/c1-4-36-22(37-5-2)14-32-20-11-10-18(28)12-19(20)26(25(32)35)13-21(34)29-24-23(26)30-31-33(24)15(3)16-6-8-17(27)9-7-16/h6-12,15,22H,4-5,13-14H2,1-3H3,(H,29,34)/t15-,26+/m0/s1

Standard InChI Key:  ZXJFJRQDJWRKBY-QWXGXRTQSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4521186

   ---

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: 544.44

Molecular Weight (Monoisotopic): 543.1440

AlogP: 4.57

#Rotatable Bonds: 8

Polar Surface Area: 98.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: ┄

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -0.87

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