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

ID: ALA4569686

PubChem CID: 155550873

Max Phase: Preclinical

Molecular Formula: C28H23Cl2N5O2

Molecular Weight: 532.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C28H23Cl2N5O2/c1-17(19-7-9-20(29)10-8-19)35-26-25(32-33-35)28(16-24(36)31-26)22-15-21(30)11-12-23(22)34(27(28)37)14-13-18-5-3-2-4-6-18/h2-12,15,17H,13-14,16H2,1H3,(H,31,36)/t17-,28+/m0/s1

Standard InChI Key:  BHNFPGKTTHBPIK-YMGMXPECSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4569686

   ---

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: 532.43

Molecular Weight (Monoisotopic): 531.1229

AlogP: 5.41

#Rotatable Bonds: 5

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: 5.64

CX LogD: 5.64

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -0.96

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