(E/Z)-3-((1H-pyrrolo[2,3-b]pyridin-3-yl)methylene)chroman-4-one

ID: ALA4637288

PubChem CID: 156012547

Max Phase: Preclinical

Molecular Formula: C17H12N2O2

Molecular Weight: 276.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1C(=Cc2c[nH]c3ncccc23)COc2ccccc21

Standard InChI:  InChI=1S/C17H12N2O2/c20-16-12(10-21-15-6-2-1-4-14(15)16)8-11-9-19-17-13(11)5-3-7-18-17/h1-9H,10H2,(H,18,19)

Standard InChI Key:  YUOUFOGLFAEVKV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.1213  -13.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201  -14.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278  -14.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260  -12.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342  -13.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344  -14.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170  -14.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004  -13.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166  -13.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687  -12.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675  -12.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115  -12.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073  -12.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155  -11.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176  -11.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634  -11.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7625  -11.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0169  -10.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4660  -10.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690  -10.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691  -10.7888    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  3
 11 12  1  0
 11 14  1  0
 12 13  1  0
 13 16  1  0
 15 14  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 14 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4637288

   ---

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: 276.30

Molecular Weight (Monoisotopic): 276.0899

AlogP: 3.22

#Rotatable Bonds: 1

Polar Surface Area: 54.98

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.37

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