10-(6-ethylpyridin-3-yl)-7,8-dihydro-5H-indeno[1,2-b]quinoline-9,11(6H,10H)-dione

ID: ALA4861624

PubChem CID: 155088300

Max Phase: Preclinical

Molecular Formula: C23H20N2O2

Molecular Weight: 356.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)cn1

Standard InChI:  InChI=1S/C23H20N2O2/c1-2-14-11-10-13(12-24-14)19-20-17(8-5-9-18(20)26)25-22-15-6-3-4-7-16(15)23(27)21(19)22/h3-4,6-7,10-12,19,25H,2,5,8-9H2,1H3

Standard InChI Key:  GYJJHWLXCSGMED-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.6744  -11.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3870  -11.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3835  -12.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0929  -12.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.1771  -11.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8429  -10.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.9581  -14.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9586  -15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6747  -15.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3916  -15.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3876  -14.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0882  -13.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9214  -13.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.6767  -16.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9627  -16.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861624

   ---

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: 356.43

Molecular Weight (Monoisotopic): 356.1525

AlogP: 3.95

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.35

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.89

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