NA

ID: ALA4878999

PubChem CID: 164628784

Max Phase: Preclinical

Molecular Formula: C17H12BrN3O3S

Molecular Weight: 418.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CS/C(=N\N=C/c2cccc3c2OCO3)N1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H12BrN3O3S/c18-12-4-6-13(7-5-12)21-15(22)9-25-17(21)20-19-8-11-2-1-3-14-16(11)24-10-23-14/h1-8H,9-10H2/b19-8-,20-17-

Standard InChI Key:  ONLJEJKAGBHMPF-WJBOYGGZSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.4771   -8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -8.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1839   -7.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -6.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -8.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657   -7.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9881   -7.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9935   -8.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726   -6.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -5.6393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8880   -6.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5944   -5.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3367   -5.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8815   -5.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4706   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719   -4.8231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5065   -6.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -7.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0685   -8.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8467   -8.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4547   -7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2812   -7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945   -5.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0186   -9.1600    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 13  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 14 18  1  0
 15 24  2  0
 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878999

   ---

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: 418.27

Molecular Weight (Monoisotopic): 416.9783

AlogP: 3.65

#Rotatable Bonds: 3

Polar Surface Area: 63.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.20

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 3.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.09

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