10-(pyridin-3-yl)-7,8-dihydro-5H-indeno[1,2-b]quinoline-9,11(6H,10H)-dione

ID: ALA4849761

PubChem CID: 155088376

Max Phase: Preclinical

Molecular Formula: C21H16N2O2

Molecular Weight: 328.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCC2=C1C(c1cccnc1)C1=C(N2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C21H16N2O2/c24-16-9-3-8-15-18(16)17(12-5-4-10-22-11-12)19-20(23-15)13-6-1-2-7-14(13)21(19)25/h1-2,4-7,10-11,17,23H,3,8-9H2

Standard InChI Key:  WKMJOFBKSOJVBX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.6422   -5.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6422   -3.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3550   -3.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3515   -4.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0611   -5.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7787   -4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7823   -3.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0681   -3.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9293   -4.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9294   -3.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1439   -4.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6583   -4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1444   -3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8100   -2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9898   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5052   -3.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8423   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6422   -5.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9257   -6.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9262   -7.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.6425   -7.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3597   -7.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3556   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0565   -5.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.8886   -5.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0
  1  4  1  0
  3  2  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 10 13  1  0
 12 11  1  0
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 12 13  2  0
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 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  2  0
 23 18  1  0
  1 18  1  0
  5 24  2  0
 11 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849761

   ---

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: 328.37

Molecular Weight (Monoisotopic): 328.1212

AlogP: 3.38

#Rotatable Bonds: 1

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.84

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -0.74

References

1.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

2.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(1):

• Patent Bioactivity Data