PKR_Inhibitor_Negative_Control

ID: ALA2218932

Cas Number: 852547-30-9

PubChem CID: 16760619

Max Phase: Preclinical

Molecular Formula: C15H8Cl3NO2

Molecular Weight: 340.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1

Standard InChI:  InChI=1S/C15H8Cl3NO2/c16-8-1-2-13-9(6-8)10(15(21)19-13)3-7-4-11(17)14(20)12(18)5-7/h1-6,20H,(H,19,21)/b10-3-

Standard InChI Key:  ZJFMARHFPUZEKI-KMKOMSMNSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.3300    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    7.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9800    6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5675    5.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425    5.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    5.2475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1847    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7978    5.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5824    6.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    7.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3562    7.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3123    8.4198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5386    7.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1955    5.7017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    7.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195    8.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    8.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  2  0
  5  4  1  0
  5  6  2  0
  1  6  1  0
  6  7  1  0
  4  8  1  0
  9  8  2  0
  9 10  1  0
 11 10  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  0
 15 14  2  0
 15 10  1  0
 14 16  1  0
 13 17  1  0
 12 18  1  0
  8 19  1  0
 19 20  1  0
  3 20  1  0
 19 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2218932

   PKR Inhibitor, Negative Control

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: 340.59

Molecular Weight (Monoisotopic): 338.9621

AlogP: 4.85

#Rotatable Bonds: 1

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.86

CX Basic pKa: ┄

CX LogP: 4.77

CX LogD: 3.33

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.51

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