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

ID: ALA4857591

PubChem CID: 155088350

Max Phase: Preclinical

Molecular Formula: C24H21NO4

Molecular Weight: 387.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCC2=C1C(c1ccc(OCCO)cc1)C1=C(N2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C24H21NO4/c26-12-13-29-15-10-8-14(9-11-15)20-21-18(6-3-7-19(21)27)25-23-16-4-1-2-5-17(16)24(28)22(20)23/h1-2,4-5,8-11,20,25-26H,3,6-7,12-13H2

Standard InChI Key:  XZFBDVWZAUUATI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.3847  -19.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0974  -20.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0939  -21.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8034  -21.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5208  -21.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5244  -20.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8103  -19.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6719  -21.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6720  -20.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4012  -20.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8872  -19.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5529  -19.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7328  -19.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2483  -19.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5852  -20.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3847  -22.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6683  -22.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6688  -23.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3850  -23.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1020  -23.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0980  -22.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7987  -22.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6314  -22.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3870  -24.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6727  -25.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6748  -25.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3909  -26.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  0
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  9 10  2  0
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 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
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857591

   ---

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: 387.44

Molecular Weight (Monoisotopic): 387.1471

AlogP: 3.36

#Rotatable Bonds: 4

Polar Surface Area: 75.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.84

Np Likeness Score: -0.42

References

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

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

Source

Source(1):

• Patent Bioactivity Data