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

ID: ALA4555033

PubChem CID: 155556002

Max Phase: Preclinical

Molecular Formula: C26H27Cl2N5O2

Molecular Weight: 512.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H27Cl2N5O2/c1-15(16-5-7-17(27)8-6-16)33-23-22(30-31-33)26(14-21(34)29-23)19-13-18(28)9-10-20(19)32(24(26)35)12-11-25(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3,(H,29,34)/t15-,26+/m0/s1

Standard InChI Key:  ZVHVDLOPIWYKFI-QWXGXRTQSA-N

Molfile:  

 
     RDKit          2D

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    6.2692  -22.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9581  -20.2143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8000  -27.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7897  -29.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555033

   ---

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: 512.44

Molecular Weight (Monoisotopic): 511.1542

AlogP: 5.61

#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: 5.54

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.95

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