N-[(2,4-dichlorophenyl)methoxy]-3-(hydroxycarbamoyl)benzamide

ID: ALA4871087

PubChem CID: 164618601

Max Phase: Preclinical

Molecular Formula: C15H12Cl2N2O4

Molecular Weight: 355.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NO)c1cccc(C(=O)NOCc2ccc(Cl)cc2Cl)c1

Standard InChI:  InChI=1S/C15H12Cl2N2O4/c16-12-5-4-11(13(17)7-12)8-23-19-15(21)10-3-1-2-9(6-10)14(20)18-22/h1-7,22H,8H2,(H,18,20)(H,19,21)

Standard InChI Key:  AKSVFMBZKMKUPQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.9774  -19.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763  -20.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910  -20.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4075  -20.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4047  -19.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892  -19.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1191  -19.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8350  -19.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160  -18.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480  -19.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601  -19.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599  -18.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458  -19.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313  -19.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169  -19.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024  -19.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075  -18.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938  -17.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785  -18.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814  -19.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956  -19.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001  -20.4450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2634  -17.9710    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
  7  8  1  0
  7  9  2  0
  5  7  1  0
  8 10  1  0
 11 12  2  0
 11 13  1  0
  1 11  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 21 22  1  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871087

   ---

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: 355.18

Molecular Weight (Monoisotopic): 354.0174

AlogP: 2.97

#Rotatable Bonds: 5

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.00

CX Basic pKa: ┄

CX LogP: 2.98

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.27

References

1. Dziwornu GA, Attram HD, Gachuhi S, Chibale K..  (2020)  Chemotherapy for human schistosomiasis: how far have we come? What's new? Where do we go from here?,  11  (4.0): [PMID:33479649] [10.1039/D0MD00062K]

Source

Source(1):

• Scientific Literature