3-(2-benzoyloxy)ethoxy-2,6-difluorobenzamide

ID: ALA4089694

PubChem CID: 137643045

Max Phase: Preclinical

Molecular Formula: C16H13F2NO3

Molecular Weight: 305.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1c(F)ccc(OCCC(=O)c2ccccc2)c1F

Standard InChI:  InChI=1S/C16H13F2NO3/c17-11-6-7-13(15(18)14(11)16(19)21)22-9-8-12(20)10-4-2-1-3-5-10/h1-7H,8-9H2,(H2,19,21)

Standard InChI Key:  VEBWOFAQZNIFMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.8967  -10.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8955  -11.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6036  -11.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3132  -11.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3104  -10.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6018   -9.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7258  -10.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0135   -9.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4320   -9.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1412  -10.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8474   -9.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5526  -10.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2583   -9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2557   -8.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5415   -8.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8387   -9.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1273   -8.5982    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.5355   -7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2402   -7.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8248   -7.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9613   -8.5809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  2  0
 15 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4089694

   ---

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: 305.28

Molecular Weight (Monoisotopic): 305.0863

AlogP: 2.72

#Rotatable Bonds: 6

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.97

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.06

References

1. Hu Z, Zhang S, Zhou W, Ma X, Xiang G..  (2017)  Synthesis and antibacterial activity of 3-benzylamide derivatives as FtsZ inhibitors.,  27  (8): [PMID:28285910] [10.1016/j.bmcl.2017.02.032]

Source

Source(1):

• Scientific Literature