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

ID: ALA4847974

PubChem CID: 155088353

Max Phase: Preclinical

Molecular Formula: C23H16F3NO3

Molecular Weight: 411.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H16F3NO3/c24-23(25,26)30-13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)28)27-21-14-4-1-2-5-15(14)22(29)20(18)21/h1-2,4-5,8-11,18,27H,3,6-7H2

Standard InChI Key:  JBGGULMILYTQIU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.2929  -18.5721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0056  -18.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0021  -19.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7116  -20.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291  -19.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4326  -18.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7186  -18.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5802  -19.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4611  -17.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6411  -17.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1565  -18.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4934  -19.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2929  -21.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0103  -22.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0062  -21.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7069  -21.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5396  -20.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2982  -23.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5854  -23.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5904  -24.7683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8679  -23.5338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.8670  -24.3486    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  2  0
 23 18  1  0
  1 18  1  0
  5 24  2  0
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 21 26  1  0
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 27 29  1  0
 27 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4847974

   ---

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: 411.38

Molecular Weight (Monoisotopic): 411.1082

AlogP: 4.89

#Rotatable Bonds: 2

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.76

Np Likeness Score: -0.71

References

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

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

Source

Source(1):

• Patent Bioactivity Data