(R)-5'-Chloro-3-((S)-1-(4-chlorophenyl)ethyl)-1'-(8-(dimethylamino)octyl)-4,6-dihydrospiro[[1,2,3]triazolo[4,5-b]-pyridine-7,3'-indoline]-2',5(3H)-dione

ID: ALA4513651

PubChem CID: 155538888

Max Phase: Preclinical

Molecular Formula: C30H36Cl2N6O2

Molecular Weight: 583.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H36Cl2N6O2/c1-20(21-10-12-22(31)13-11-21)38-28-27(34-35-38)30(19-26(39)33-28)24-18-23(32)14-15-25(24)37(29(30)40)17-9-7-5-4-6-8-16-36(2)3/h10-15,18,20H,4-9,16-17,19H2,1-3H3,(H,33,39)/t20-,30+/m0/s1

Standard InChI Key:  MOQCFCZBHDZVDC-WENCNXQZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513651

   ---

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: 583.56

Molecular Weight (Monoisotopic): 582.2277

AlogP: 6.07

#Rotatable Bonds: 11

Polar Surface Area: 83.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.06

CX Basic pKa: 9.79

CX LogP: 6.00

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

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