SID26667296

ID: ALA1446929

Cas Number: 109018-79-3

PubChem CID: 323616

Max Phase: Preclinical

Molecular Formula: C12H12Cl2N2O4

Molecular Weight: 319.14

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NC1=C(Cl)C(=O)C(NC(=O)CC)=C(Cl)C1=O

Standard InChI:  InChI=1S/C12H12Cl2N2O4/c1-3-5(17)15-9-7(13)12(20)10(8(14)11(9)19)16-6(18)4-2/h3-4H2,1-2H3,(H,15,17)(H,16,18)

Standard InChI Key:  KKSCCSVQHNQDBX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2281   -1.1729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.4771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    1.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -2.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136   -0.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9153    0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -3.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 12  1  0
  3 13  2  0
  4 14  2  0
  5 15  2  0
  6 16  2  0
  7  9  1  0
  7 15  1  0
  8 10  1  0
  8 16  1  0
  9 11  2  0
  9 14  1  0
 10 12  2  0
 10 13  1  0
 11 13  1  0
 12 14  1  0
 15 17  1  0
 16 18  1  0
 17 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1446929

   N-[2,5-dichloro-3,6-dioxo-4-(propanoylamino)cyclohexa-1,4-dien-1-yl]propanamide

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: 319.14

Molecular Weight (Monoisotopic): 318.0174

AlogP: 1.09

#Rotatable Bonds: 4

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.11

CX Basic pKa: ┄

CX LogP: 0.53

CX LogD: 0.53

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -0.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays