methyl 5-((2,4-dichlorophenoxy)methyl)isoxazole-3-carboxylate

ID: ALA4862041

PubChem CID: 24225858

Max Phase: Preclinical

Molecular Formula: C12H9Cl2NO4

Molecular Weight: 302.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc(COc2ccc(Cl)cc2Cl)on1

Standard InChI:  InChI=1S/C12H9Cl2NO4/c1-17-12(16)10-5-8(19-15-10)6-18-11-3-2-7(13)4-9(11)14/h2-5H,6H2,1H3

Standard InChI Key:  ZHURYBMCZBBJNS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   31.0334  -22.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7437  -21.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4530  -22.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.1633  -21.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8751  -22.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5849  -21.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5822  -21.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8639  -20.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1570  -21.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4420  -20.6845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   35.2920  -20.6683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.2822  -21.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7335  -22.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1489  -23.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9517  -23.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9163  -22.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5812  -21.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4385  -23.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6214  -23.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  9 10  1  0
  7 11  1  0
  1 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15  1  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862041

   Methyl 5-[(2,4-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 302.11

Molecular Weight (Monoisotopic): 300.9909

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 61.56

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -1.81

References

1.  (2020)  Modulators of mas-related g-protein receptor x4 and related products and methods, 

Source

Source(1):

• Patent Bioactivity Data