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

ID: ALA4848484

Cas Number: 700854-01-9

PubChem CID: 2950563

Max Phase: Preclinical

Molecular Formula: C28H21NO2

Molecular Weight: 403.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCC2=C1C(c1ccc(-c3ccccc3)cc1)C1=C(N2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C28H21NO2/c30-23-12-6-11-22-25(23)24(19-15-13-18(14-16-19)17-7-2-1-3-8-17)26-27(29-22)20-9-4-5-10-21(20)28(26)31/h1-5,7-10,13-16,24,29H,6,11-12H2

Standard InChI Key:  FINOZFLXFJGKMG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.1053  -11.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8186  -14.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5192  -13.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3520  -13.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1077  -16.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3918  -16.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3934  -17.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1102  -17.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8267  -17.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8215  -16.5805    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:

   

   ALA4848484

   10-(biphenyl-4-yl)-6,7,8,10-tetrahydro-5H-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: 403.48

Molecular Weight (Monoisotopic): 403.1572

AlogP: 5.66

#Rotatable Bonds: 2

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.45

References

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

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

Source

Source(1):

• Patent Bioactivity Data