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

ID: ALA4861013

PubChem CID: 155088331

Max Phase: Preclinical

Molecular Formula: C23H19NO4S

Molecular Weight: 405.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C23H19NO4S/c1-29(27,28)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:  XTLYIMWDZXXTPV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.9108   -7.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -7.2737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979   -7.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -3.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -2.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5032   -3.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207   -3.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2242   -2.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103   -2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481   -2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851   -3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846   -4.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3683   -5.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3688   -6.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0849   -6.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -6.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980   -5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4986   -4.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3727   -7.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
 13  5  1  0
 12  4  1  0
  4  7  1  0
  6  5  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 13  2  0
 13 16  1  0
 15 14  1  0
 14 12  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
  4 21  1  0
  8 27  2  0
 14 28  2  0
 24  2  1  0
  2 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861013

   ---

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: 405.48

Molecular Weight (Monoisotopic): 405.1035

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 80.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.83

Np Likeness Score: -0.83

References

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

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

Source

Source(1):

• Patent Bioactivity Data