4-chloro-2-(2-chlorophenoxy)acetamido)benzoic acid

ID: ALA4525597

Cas Number: 351424-20-9

PubChem CID: 2264067

Product Number: C423565, Order Now?

Max Phase: Preclinical

Molecular Formula: C15H11Cl2NO4

Molecular Weight: 340.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1C(=O)O

Standard InChI:  InChI=1S/C15H11Cl2NO4/c16-9-5-6-10(15(20)21)12(7-9)18-14(19)8-22-13-4-2-1-3-11(13)17/h1-7H,8H2,(H,18,19)(H,20,21)

Standard InChI Key:  CVQCJPCMPGKEDH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   23.3216   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3204   -4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0285   -4.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7381   -4.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7353   -3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0267   -3.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0242   -2.5338    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4414   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1507   -3.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8569   -3.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5661   -3.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8538   -2.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2723   -3.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9775   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6832   -3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6806   -2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9663   -2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2636   -2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9779   -4.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2708   -4.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6862   -4.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9619   -1.2946    0.0000 Cl  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
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  2  0
 19 21  1  0
 14 19  1  0
 17 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525597

   CBA

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: 340.16

Molecular Weight (Monoisotopic): 339.0065

AlogP: 3.71

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: ┄

CX LogP: 4.24

CX LogD: 0.88

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.69

References

1. Delalande C, Awale M, Rubin M, Probst D, Ozhathil LC, Gertsch J, Abriel H, Reymond JL..  (2019)  Optimizing TRPM4 inhibitors in the MHFP6 chemical space.,  166  [PMID:30708257] [10.1016/j.ejmech.2019.01.048]

Source

Source(1):

• Scientific Literature