2-((R)-5'-Chloro-3-((S)-1-(4-chlorophenyl)ethyl)-2',5-dioxo-3,4,5,6-tetrahydrospiro[[1,2,3]triazolo[4,5-b]pyridine-7,3'-indolin]-1'-yl)ethyl 8-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]-imidazol-4-yl)pentanamido)octanoate

ID: ALA4540549

PubChem CID: 155550238

Max Phase: Preclinical

Molecular Formula: C40H48Cl2N8O6S

Molecular Weight: 839.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1ccc(Cl)cc1)n1nnc2c1NC(=O)C[C@]21C(=O)N(CCOC(=O)CCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccc(Cl)cc21

Standard InChI:  InChI=1S/C40H48Cl2N8O6S/c1-24(25-12-14-26(41)15-13-25)50-37-36(47-48-50)40(22-33(52)45-37)28-21-27(42)16-17-30(28)49(38(40)54)19-20-56-34(53)11-5-3-2-4-8-18-43-32(51)10-7-6-9-31-35-29(23-57-31)44-39(55)46-35/h12-17,21,24,29,31,35H,2-11,18-20,22-23H2,1H3,(H,43,51)(H,45,52)(H2,44,46,55)/t24-,29-,31-,35-,40+/m0/s1

Standard InChI Key:  GYTFHTUWMBTWAT-NGKKQOOMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540549

   ---

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: 839.85

Molecular Weight (Monoisotopic): 838.2795

AlogP: 5.89

#Rotatable Bonds: 18

Polar Surface Area: 176.65

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.04

CX Basic pKa: ┄

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -0.79

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