SID56314717

ID: ALA1602877

PubChem CID: 18208794

Max Phase: Preclinical

Molecular Formula: C17H16ClNO4

Molecular Weight: 333.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1C(=O)NCC(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C17H16ClNO4/c1-22-15-8-7-13(18)9-14(15)17(21)19-10-16(20)23-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,19,21)

Standard InChI Key:  FFJXDBVQEMDQOQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.5143   -0.3834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -3.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -3.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -2.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -1.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708   -2.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0853   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -1.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2287   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -2.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2015   -3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160   -4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2  8  1  0
  2 18  1  0
  3  9  2  0
  4 15  1  0
  4 17  1  0
  5 15  2  0
  6  9  1  0
  6 14  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  8 12  2  0
 10 11  1  0
 11 13  2  0
 12 13  1  0
 14 15  1  0
 16 17  1  0
 16 19  2  0
 16 20  1  0
 19 21  1  0
 20 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602877

   Benzyl 2-[(5-chloro-2-methoxybenzoyl)amino]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: 333.77

Molecular Weight (Monoisotopic): 333.0768

AlogP: 2.82

#Rotatable Bonds: 6

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: ┄

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: -1.18

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays