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

ID: ALA4638373

PubChem CID: 156012713

Max Phase: Preclinical

Molecular Formula: C17H12N2OS

Molecular Weight: 292.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1/C(=C\c2c[nH]c3ncccc23)CSc2ccccc21

Standard InChI:  InChI=1S/C17H12N2OS/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)/b12-8-

Standard InChI Key:  XJDMDNVSHBCBLV-WQLSENKSSA-N

Molfile:  

 
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   12.3184  -13.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172  -14.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0253  -14.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0235  -12.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7321  -13.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7323  -14.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5153  -14.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9990  -13.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5149  -12.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7672  -12.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2202  -11.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4765  -10.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9334  -10.1943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4245  -11.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8785  -11.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1345  -10.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5926   -9.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7947   -9.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5415  -10.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850  -11.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1720  -12.5266    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
 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:

   

   ALA4638373

   ---

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: 292.36

Molecular Weight (Monoisotopic): 292.0670

AlogP: 3.93

#Rotatable Bonds: 1

Polar Surface Area: 45.75

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.28

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -0.81

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