(E)-2-((1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)-2,3-dihydro-1H-inden-1-one

ID: ALA4642750

PubChem CID: 156017134

Max Phase: Preclinical

Molecular Formula: C17H12N2O

Molecular Weight: 260.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2c[nH]c3ncccc23)Cc2ccccc21

Standard InChI:  InChI=1S/C17H12N2O/c20-16-12(8-11-4-1-2-5-14(11)16)9-13-10-19-17-15(13)6-3-7-18-17/h1-7,9-10H,8H2,(H,18,19)/b12-9+

Standard InChI Key:  YMQJPFROPZPOLP-FMIVXFBMSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   14.2375  -20.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364  -21.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444  -22.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9426  -20.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6513  -20.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6515  -21.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4345  -21.9327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9182  -21.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4341  -20.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6863  -19.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4856  -19.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0935  -20.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8182  -18.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6310  -18.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8007  -19.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5746  -20.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1794  -19.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -18.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2315  -18.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4087  -18.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 15  1  0
 14 13  1  0
 13 11  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 13 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4642750

   ---

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: 260.30

Molecular Weight (Monoisotopic): 260.0950

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.52

References

1. Qhobosheane MA, Legoabe LJ, Josselin B, Bach S, Ruchaud S, Petzer JP, Beteck RM..  (2020)  Synthesis and evaluation of 7-azaindole derivatives bearing benzocycloalkanone motifs as protein kinase inhibitors.,  28  (11): [PMID:32284225] [10.1016/j.bmc.2020.115468]

Source

Source(1):

• Scientific Literature