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

ID: ALA4475139

PubChem CID: 155537371

Max Phase: Preclinical

Molecular Formula: C27H21Cl2N5O2

Molecular Weight: 518.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C27H21Cl2N5O2/c1-16(18-7-9-19(28)10-8-18)34-25-24(31-32-34)27(14-23(35)30-25)21-13-20(29)11-12-22(21)33(26(27)36)15-17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3,(H,30,35)/t16-,27+/m0/s1

Standard InChI Key:  KWJASYJCYDSZFF-RKOGDMNLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4475139

   ---

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: 518.40

Molecular Weight (Monoisotopic): 517.1072

AlogP: 5.37

#Rotatable Bonds: 4

Polar Surface Area: 80.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.06

CX Basic pKa: ┄

CX LogP: 5.35

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -1.04

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