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

ID: ALA4858201

PubChem CID: 3147417

Max Phase: Preclinical

Molecular Formula: C25H23NO2

Molecular Weight: 369.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cc1

Standard InChI:  InChI=1S/C25H23NO2/c1-14(2)15-10-12-16(13-11-15)21-22-19(8-5-9-20(22)27)26-24-17-6-3-4-7-18(17)25(28)23(21)24/h3-4,6-7,10-14,21,26H,5,8-9H2,1-2H3

Standard InChI Key:  BXTRKESTWQEDCV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.7111   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1413   -5.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -4.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -4.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -1.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1336   -2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -3.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   -3.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5522   -3.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524   -2.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -2.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645   -4.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8391   -4.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -6.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -7.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391   -7.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7 10  1  0
  7 15  1  0
  9  8  1  0
  8 16  1  0
  6  7  1  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
 16 19  1  0
 18 17  1  0
 17 15  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 17 24  2  0
 11 25  2  0
  3 26  1  0
 26 27  1  0
 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4858201

   10-[4-(propan-2-yl)phenyl]-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: 369.46

Molecular Weight (Monoisotopic): 369.1729

AlogP: 5.11

#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: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.80

Np Likeness Score: -0.51

References

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

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

Source

Source(1):

• Patent Bioactivity Data