N-((1H-indol-2-yl)methyl)-6-bromo-2-(pyridin-2-yl)quinoline-4-carboxamide

ID: ALA4454974

Cas Number: 713114-51-3

PubChem CID: 2220524

Max Phase: Preclinical

Molecular Formula: C24H17BrN4O

Molecular Weight: 457.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1cc2ccccc2[nH]1)c1cc(-c2ccccn2)nc2ccc(Br)cc12

Standard InChI:  InChI=1S/C24H17BrN4O/c25-16-8-9-21-18(12-16)19(13-23(29-21)22-7-3-4-10-26-22)24(30)27-14-17-11-15-5-1-2-6-20(15)28-17/h1-13,28H,14H2,(H,27,30)

Standard InChI Key:  GBJIMRMDKCTIDZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   13.4245   -6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4233   -6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1314   -7.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1296   -5.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8382   -6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8389   -6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5475   -7.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2557   -6.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2510   -6.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419   -5.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7153   -7.3028    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   15.5492   -8.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8423   -8.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577   -8.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8440   -9.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1372   -9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3897   -9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532  -10.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2543  -10.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8479  -10.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0352  -10.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279  -10.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0392  -11.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8506  -11.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9562   -5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6637   -6.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3684   -5.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3639   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6488   -4.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9470   -4.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
  7  8  2  0
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  9 10  2  0
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  2 11  1  0
  7 12  1  0
 12 13  1  0
 12 14  2  0
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 15 16  1  0
 16 17  1  0
 17 20  1  0
 19 18  1  0
 18 16  2  0
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 20 21  1  0
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  9 25  1  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
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 30 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4454974

   N-((1H-Indol-2-yl)methyl)-6-bromo-2-(pyridin-2-yl)quinoline-4-carboxamide

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: 457.33

Molecular Weight (Monoisotopic): 456.0586

AlogP: 5.47

#Rotatable Bonds: 4

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.39

References

1.  (2018)  Compositions and methods for treating g protein coupled receptor mediated conditions, 

Source

Source(1):

• Patent Bioactivity Data