PI3_Kg_Inhibitor

ID: ALA2218934

Cas Number: 648450-29-7

PubChem CID: 10377751

Max Phase: Preclinical

Molecular Formula: C12H7N3O2S

Molecular Weight: 257.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)/C(=C\c2ccc3nccnc3c2)S1

Standard InChI:  InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6+

Standard InChI Key:  SQWZFLMPDUSYGV-UXBLZVDNSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.4750    5.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    5.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    6.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8875    6.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7125    6.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7894    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4025    8.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1170    7.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8707    8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    7.1585    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    7.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    7.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    7.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    6.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  4  1  0
  5  6  2  0
  1  6  1  0
  7  6  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 11 12  2  0
 11 13  1  0
  8 13  1  0
  9 14  2  0
  4 15  1  0
 16 15  2  0
 17 16  1  0
 17 18  2  0
  3 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218934

   5-(6-Quinoxalinylmethylene)-2,4-thiazolidinedione

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.27

Molecular Weight (Monoisotopic): 257.0259

AlogP: 1.95

#Rotatable Bonds: 1

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.20

CX Basic pKa: 1.63

CX LogP: 1.18

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: -1.37

References

1. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ..  (2013)  A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery.,  451  (2): [PMID:23398362] [10.1042/bj20121418]

Source

Source(1):

• Scientific Literature