(R)-1'-(8-bromooctyl)-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: ALA4531468

PubChem CID: 155546634

Max Phase: Preclinical

Molecular Formula: C28H30BrCl2N5O2

Molecular Weight: 619.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H30BrCl2N5O2/c1-18(19-8-10-20(30)11-9-19)36-26-25(33-34-36)28(17-24(37)32-26)22-16-21(31)12-13-23(22)35(27(28)38)15-7-5-3-2-4-6-14-29/h8-13,16,18H,2-7,14-15,17H2,1H3,(H,32,37)/t18-,28+/m0/s1

Standard InChI Key:  SEOYLKVAZIJOJM-XDBZFTIUSA-N

Molfile:  

 
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   23.0007  -20.7962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   25.7887  -29.3839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531468

   ---

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: 619.39

Molecular Weight (Monoisotopic): 617.0960

AlogP: 6.90

#Rotatable Bonds: 10

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: 6.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.86

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