3-[2-(4-chlorophenyl)sulfanylphenyl]prop-2-enehydroxamic acid

ID: ALA4872913

PubChem CID: 134812745

Max Phase: Preclinical

Molecular Formula: C15H12ClNO2S

Molecular Weight: 305.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO

Standard InChI:  InChI=1S/C15H12ClNO2S/c16-12-6-8-13(9-7-12)20-14-4-2-1-3-11(14)5-10-15(18)17-19/h1-10,19H,(H,17,18)/b10-5+

Standard InChI Key:  LOPNSVKBMZZEHH-BJMVGYQFSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.6902   -8.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6890   -9.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038  -10.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1202   -9.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174   -8.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020   -8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -7.6996    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6838   -7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847   -6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9699   -6.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -6.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609   -7.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762   -7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8303   -8.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5463   -8.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2592   -8.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9752   -8.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2561   -7.6882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6882   -8.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -6.0600    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  5 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
 11 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4872913

   ---

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: 305.79

Molecular Weight (Monoisotopic): 305.0277

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: ┄

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -0.97

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