N-(3,5-dichlorophenyl)-2-hydroxy-4-methylbenzamide

ID: ALA4551693

PubChem CID: 28105558

Max Phase: Preclinical

Molecular Formula: C14H11Cl2NO2

Molecular Weight: 296.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(O)c1

Standard InChI:  InChI=1S/C14H11Cl2NO2/c1-8-2-3-12(13(18)4-8)14(19)17-11-6-9(15)5-10(16)7-11/h2-7,18H,1H3,(H,17,19)

Standard InChI Key:  OVXOJGFFNBQQGA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   35.4226   -3.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4214   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1295   -5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8391   -4.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8363   -3.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1277   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1253   -2.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5425   -3.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2517   -3.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.5394   -2.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.9579   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6656   -3.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3712   -3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3686   -2.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6544   -2.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9516   -2.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7134   -5.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6484   -1.4213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   41.0803   -3.8685    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
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  2 17  1  0
 15 18  1  0
 13 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4551693

   N-(3,5-dichlorophenyl)-2-hydroxy-4-methylbenzamide

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: 296.15

Molecular Weight (Monoisotopic): 295.0167

AlogP: 4.26

#Rotatable Bonds: 2

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 4.48

CX LogD: 4.39

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.31

References

1. Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS..  (2019)  Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening.,  29  (11): [PMID:30929953] [10.1016/j.bmcl.2019.03.022]

Source

Source(1):

• Scientific Literature