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

ID: ALA4850089

PubChem CID: 155088352

Max Phase: Preclinical

Molecular Formula: C28H21NO3

Molecular Weight: 419.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCC2=C1C(c1ccc(Oc3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C28H21NO3/c30-23-12-6-11-22-25(23)24(26-27(29-22)20-9-4-5-10-21(20)28(26)31)17-13-15-19(16-14-17)32-18-7-2-1-3-8-18/h1-5,7-10,13-16,24,29H,6,11-12H2

Standard InChI Key:  BMCSDFNRCHRSFZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   33.8815   -6.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4850089

   ---

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: 419.48

Molecular Weight (Monoisotopic): 419.1521

AlogP: 5.78

#Rotatable Bonds: 3

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: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.50

References

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

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

Source

Source(1):

• Patent Bioactivity Data