SID26729053

ID: ALA1602346

Cas Number: 169814-56-6

PubChem CID: 2745589

Max Phase: Preclinical

Molecular Formula: C12H9Cl2NO2

Molecular Weight: 270.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(-c2ccc(Cl)cc2Cl)noc1C

Standard InChI:  InChI=1S/C12H9Cl2NO2/c1-6(16)11-7(2)17-15-12(11)9-4-3-8(13)5-10(9)14/h3-5H,1-2H3

Standard InChI Key:  NPCSVHWOVWPJOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3122   -1.6333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986   -2.7957    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7210    0.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    0.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3861    0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3356   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0068   -2.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    1.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 14  1  0
  3  5  1  0
  3  9  1  0
  4 11  2  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  7  9  2  0
  7 11  1  0
  8 10  1  0
  8 12  2  0
  9 16  1  0
 10 13  2  0
 11 17  1  0
 12 15  1  0
 13 14  1  0
 14 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602346

   1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-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: 270.12

Molecular Weight (Monoisotopic): 269.0010

AlogP: 4.16

#Rotatable Bonds: 2

Polar Surface Area: 43.10

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -1.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays