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

ID: ALA4861908

PubChem CID: 155088333

Max Phase: Preclinical

Molecular Formula: C24H21NO3

Molecular Weight: 371.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1

Standard InChI:  InChI=1S/C24H21NO3/c1-2-28-15-8-5-7-14(13-15)20-21-18(11-6-12-19(21)26)25-23-16-9-3-4-10-17(16)24(27)22(20)23/h3-5,7-10,13,20,25H,2,6,11-12H2,1H3

Standard InChI Key:  XUBQRABNTWHBBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
   23.8252  -16.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8241  -17.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5395  -17.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2567  -17.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2539  -16.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5377  -16.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5337  -15.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5344  -13.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2490  -14.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2488  -14.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9565  -15.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6689  -14.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6691  -14.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9568  -13.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8175  -14.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8153  -14.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0307  -15.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5422  -14.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0291  -13.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6943  -13.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8730  -12.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3874  -13.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7248  -14.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7776  -15.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9552  -16.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1087  -17.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3938  -17.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783  -17.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7 10  1  0
  7 15  1  0
  9  8  1  0
  8 16  1  0
  6  7  1  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 19  1  0
 18 17  1  0
 17 15  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
 17 24  2  0
 11 25  2  0
  2 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861908

   ---

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: 371.44

Molecular Weight (Monoisotopic): 371.1521

AlogP: 4.39

#Rotatable Bonds: 3

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: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: -0.76

References

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

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

Source

Source(1):

• Patent Bioactivity Data