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

ID: ALA4859150

PubChem CID: 3156663

Max Phase: Preclinical

Molecular Formula: C24H21NO2

Molecular Weight: 355.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C24H21NO2/c1-2-14-10-12-15(13-11-14)20-21-18(8-5-9-19(21)26)25-23-16-6-3-4-7-17(16)24(27)22(20)23/h3-4,6-7,10-13,20,25H,2,5,8-9H2,1H3

Standard InChI Key:  JLVMMVLYPFSJMT-UHFFFAOYSA-N

Molfile:  

 
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   34.2538  -27.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2480  -24.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1031  -23.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4404  -23.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4926  -25.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.6687  -25.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.2536  -28.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5387  -28.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4859150

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

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: 355.44

Molecular Weight (Monoisotopic): 355.1572

AlogP: 4.55

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.87

CX LogD: 3.87

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: -0.59

References

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

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

Source

Source(1):

• Patent Bioactivity Data