SID103076233

ID: ALA2362801

PubChem CID: 5176338

Max Phase: Preclinical

Molecular Formula: C17H15ClFNO3

Molecular Weight: 335.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)Cc1ccccc1F)NCc1ccccc1Cl

Standard InChI:  InChI=1S/C17H15ClFNO3/c18-14-7-3-1-6-13(14)10-20-16(21)11-23-17(22)9-12-5-2-4-8-15(12)19/h1-8H,9-11H2,(H,20,21)

Standard InChI Key:  QZCNDOOBDUDLFL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -4.1837  -12.6012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383   -1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -5.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727   -8.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9117   -8.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156  -10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209  -11.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148   -9.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5121   -9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5225  -12.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078   -5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8138  -10.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8189  -11.9886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2  9  1  0
  3 12  1  0
  3 19  1  0
  4 12  2  0
  5 16  2  0
  6 13  1  0
  6 16  1  0
  7  9  1  0
  7 11  1  0
  7 14  2  0
  8 10  1  0
  8 13  1  0
  8 15  2  0
  9 17  2  0
 10 18  2  0
 11 12  1  0
 14 20  1  0
 15 21  1  0
 16 19  1  0
 17 22  1  0
 18 23  1  0
 20 22  2  0
 21 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2362801

   [2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)acetate

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: 335.76

Molecular Weight (Monoisotopic): 335.0724

AlogP: 2.88

#Rotatable Bonds: 6

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.04

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays