SID26657611

ID: ALA1342054

PubChem CID: 2539138

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N4O3

Molecular Weight: 381.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)Nc2ccccc2N1C(=O)Cn1ncc(Cl)c(Cl)c1=O

Standard InChI:  InChI=1S/C16H14Cl2N4O3/c1-16(2)15(25)20-10-5-3-4-6-11(10)22(16)12(23)8-21-14(24)13(18)9(17)7-19-21/h3-7H,8H2,1-2H3,(H,20,25)

Standard InChI Key:  OEGUUDIRAOYLSR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.0784   -1.2351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.0601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    0.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    2.4774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    4.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    2.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0867    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4740    2.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939    4.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3640   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 22  1  0
  3 12  2  0
  4 14  2  0
  5 17  2  0
  6 10  1  0
  6 11  1  0
  6 14  1  0
  7 12  1  0
  7 13  1  0
  8  9  1  0
  8 15  1  0
  8 17  1  0
  9 24  2  0
 10 12  1  0
 10 18  1  0
 10 19  1  0
 11 13  1  0
 11 16  2  0
 13 20  2  0
 14 15  1  0
 16 23  1  0
 17 21  1  0
 20 25  1  0
 21 22  2  0
 22 24  1  0
 23 25  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1342054

   4-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

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: 381.22

Molecular Weight (Monoisotopic): 380.0443

AlogP: 2.31

#Rotatable Bonds: 2

Polar Surface Area: 84.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.35

CX Basic pKa: ┄

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.47

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays