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

ID: ALA4858584

Max Phase: Preclinical

Molecular Formula: C23H19NO3

Molecular Weight: 357.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1

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

Standard InChI Key:  AZAOPXCUWDXTQL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
   15.0790   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0790   -3.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7916   -3.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7881   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4974   -4.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2149   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183   -3.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5044   -3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3663   -4.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3663   -3.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5810   -4.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0957   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5816   -3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473   -2.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4274   -2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9429   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2798   -3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0790   -5.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627   -5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3632   -6.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793   -7.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962   -6.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7922   -5.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4927   -5.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3259   -5.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6483   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9330   -6.7335    0.0000 C   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
  5 24  2  0
 11 25  2  0
 20 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858584

   ---

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: -0.58

References

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

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

Source

Source(1):

• Patent Bioactivity Data