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

ID: ALA4849977

PubChem CID: 155088328

Max Phase: Preclinical

Molecular Formula: C26H25NO3

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCOc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C26H25NO3/c1-2-3-15-30-17-13-11-16(12-14-17)22-23-20(9-6-10-21(23)28)27-25-18-7-4-5-8-19(18)26(29)24(22)25/h4-5,7-8,11-14,22,27H,2-3,6,9-10,15H2,1H3

Standard InChI Key:  BKUPRUCRWFKGOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.2595   -2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9685   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6779   -4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3953   -3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3988   -2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6849   -2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4280   -1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6081   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1237   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4606   -3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.9767   -6.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9727   -5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6733   -5.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5065   -4.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2618   -7.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5478   -7.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5497   -8.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2657   -9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9798   -8.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0
  5 24  2  0
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 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849977

   ---

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: 399.49

Molecular Weight (Monoisotopic): 399.1834

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.71

Np Likeness Score: -0.56

References

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

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

Source

Source(1):

• Patent Bioactivity Data