10-(4-methoxyphenyl)-7,8-dihydro-5H-indeno[1,2-b]quinoline-9,11(6H,10H)-dione

ID: ALA4857874

Max Phase: Preclinical

Molecular Formula: C23H19NO3

Molecular Weight: 357.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C23H19NO3/c1-27-14-11-9-13(10-12-14)19-20-17(7-4-8-18(20)25)24-22-15-5-2-3-6-16(15)23(26)21(19)22/h2-3,5-6,9-12,19,24H,4,7-8H2,1H3

Standard InChI Key:  GJSZIRGDKVNMQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.7924   -5.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7924   -3.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.5050   -4.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5015   -4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2108   -5.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9283   -4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9317   -4.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2179   -3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0797   -4.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0797   -4.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2944   -5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8091   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2951   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9607   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1409   -2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6564   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9932   -4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7924   -6.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0761   -6.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0766   -7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7927   -7.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5097   -7.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5056   -6.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7947   -8.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0805   -8.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2061   -6.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0393   -5.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  2  1  0
  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
 11  9  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  1 18  1  0
 21 24  1  0
 24 25  1  0
  5 26  2  0
 11 27  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857874

   ---

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: 357.41

Molecular Weight (Monoisotopic): 357.1365

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -0.48

References

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

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

Source

Source(1):

• Patent Bioactivity Data