NA

ID: ALA4871407

Cas Number: 680212-43-5

PubChem CID: 2779554

Max Phase: Preclinical

Molecular Formula: C6H6BrN3O4S

Molecular Weight: 296.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]

Standard InChI:  InChI=1S/C6H6BrN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3

Standard InChI Key:  RKMTTZCMSYZLQW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.9473   -5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7645   -5.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0189   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -4.2180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6972   -4.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199   -4.4480    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -4.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   -4.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805   -4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -6.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -6.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118   -6.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4667   -6.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7981   -6.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -6.0526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  5  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
 10 11  2  0
 10 12  1  0
  2 10  1  0
 13 14  2  0
 13 15  1  0
  1 13  1  0
M  CHG  4  10   1  12  -1  13   1  15  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4871407

   5-bromo-N-ethyl-3,4-dinitrothiophen-2-amine

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: 296.10

Molecular Weight (Monoisotopic): 294.9262

AlogP: 2.76

#Rotatable Bonds: 4

Polar Surface Area: 98.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.27

CX Basic pKa: ┄

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.68

Np Likeness Score: -0.99

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