SID24825983

ID: ALA1604445

Cas Number: 473405-32-2

PubChem CID: 2099331

Max Phase: Preclinical

Molecular Formula: C15H10ClF2NO4

Molecular Weight: 341.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1cccnc1Cl)c1ccc(OC(F)F)cc1

Standard InChI:  InChI=1S/C15H10ClF2NO4/c16-13-11(2-1-7-19-13)14(21)22-8-12(20)9-3-5-10(6-4-9)23-15(17)18/h1-7,15H,8H2

Standard InChI Key:  MXQRUEWUJSNFCX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -5.1273    0.9977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.4102    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.1727    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839   -0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    1.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -1.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -0.2398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2694    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8405    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260   -0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    1.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885    0.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1273   -1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8418   -1.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 23  1  0
  3 23  1  0
  4 10  1  0
  4 16  1  0
  5 14  1  0
  5 23  1  0
  6 10  2  0
  7 13  2  0
  8 11  2  0
  8 22  1  0
  9 10  1  0
  9 11  1  0
  9 15  2  0
 12 13  1  0
 12 17  2  0
 12 18  1  0
 13 16  1  0
 14 19  2  0
 14 20  1  0
 15 21  1  0
 17 19  1  0
 18 20  2  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604445

   [2-[4-(Difluoromethoxy)phenyl]-2-oxoethyl] 2-chloropyridine-3-carboxylate

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: 341.70

Molecular Weight (Monoisotopic): 341.0266

AlogP: 3.38

#Rotatable Bonds: 6

Polar Surface Area: 65.49

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: 0.66

CX LogP: 3.58

CX LogD: 3.58

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.46

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays