(R)-5'-Chloro-1'-(4-chlorobenzyl)-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: ALA4476758

PubChem CID: 155538559

Max Phase: Preclinical

Molecular Formula: C27H20Cl3N5O2

Molecular Weight: 552.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C27H20Cl3N5O2/c1-15(17-4-8-19(29)9-5-17)35-25-24(32-33-35)27(13-23(36)31-25)21-12-20(30)10-11-22(21)34(26(27)37)14-16-2-6-18(28)7-3-16/h2-12,15H,13-14H2,1H3,(H,31,36)/t15-,27+/m0/s1

Standard InChI Key:  XPOXLDLVXZFFSM-KUNJGFBQSA-N

Molfile:  

 
     RDKit          2D

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   28.3664   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.7162   -9.1592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476758

   ---

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: 552.85

Molecular Weight (Monoisotopic): 551.0683

AlogP: 6.02

#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: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.97

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