5-(4-(Tert-butyl)phenyl)-1-(4-(pyridin-4-yl)benzyl)-1H-indole

ID: ALA4879317

PubChem CID: 164627550

Max Phase: Preclinical

Molecular Formula: C30H28N2

Molecular Weight: 416.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(-c2ccc3c(ccn3Cc3ccc(-c4ccncc4)cc3)c2)cc1

Standard InChI:  InChI=1S/C30H28N2/c1-30(2,3)28-11-8-24(9-12-28)26-10-13-29-27(20-26)16-19-32(29)21-22-4-6-23(7-5-22)25-14-17-31-18-15-25/h4-20H,21H2,1-3H3

Standard InChI Key:  UHQXKCLILWMAPL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.3314  -16.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4386  -18.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7246  -16.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  2  0
 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879317

   ---

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: 416.57

Molecular Weight (Monoisotopic): 416.2252

AlogP: 7.72

#Rotatable Bonds: 4

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.11

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.94

References

1. Nie S, Zhao J, Wu X, Yao Y, Wu F, Lin YL, Li X, Kneubehl AR, Vogt MB, Rico-Hesse R, Song Y..  (2021)  Synthesis, structure-activity relationship and antiviral activity of indole-containing inhibitors of Flavivirus NS2B-NS3 protease.,  225  [PMID:34450494] [10.1016/j.ejmech.2021.113767]

Source

Source(1):

• Scientific Literature