N-[3-(4-chlorophenyl)-2,4-dioxo-cyclopentyl]-N-hydroxy-heptanamide

ID: ALA4878864

PubChem CID: 164626689

Max Phase: Preclinical

Molecular Formula: C18H22ClNO4

Molecular Weight: 351.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N(O)C1CC(=O)C(c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C18H22ClNO4/c1-2-3-4-5-6-16(22)20(24)14-11-15(21)17(18(14)23)12-7-9-13(19)10-8-12/h7-10,14,17,24H,2-6,11H2,1H3

Standard InChI Key:  QYQJYIXAKHPKTG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.8500   -8.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750   -8.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9319   -7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -7.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -6.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9768   -6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9759   -5.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440   -5.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5485   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -4.0508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1592   -9.2889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7168   -7.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -7.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8227  -10.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9798   -9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640   -9.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   -8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1369   -8.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4733   -7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2938   -7.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6303   -6.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4509   -6.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  6  1  0
  9 12  1  0
  2 13  1  0
  3 14  2  0
  5 15  2  0
 13 16  1  0
 13 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878864

   ---

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: 351.83

Molecular Weight (Monoisotopic): 351.1237

AlogP: 3.52

#Rotatable Bonds: 7

Polar Surface Area: 74.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: 4.13

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.35

Np Likeness Score: -0.18

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