SID124756663

ID: ALA2007483

PubChem CID: 7901559

Max Phase: Preclinical

Molecular Formula: C17H14BrN3O2S

Molecular Weight: 404.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)cc1

Standard InChI:  InChI=1S/C17H14BrN3O2S/c1-23-14-7-5-11(6-8-14)16-19-17(21-20-16)24-10-15(22)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,20,21)

Standard InChI Key:  VNGXHPKWCDARCH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.4365    1.7181    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    0.4806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881   -4.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359    2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033   -0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2766   -1.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316   -0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1359   -0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -3.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827   -3.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075    3.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220    2.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2 10  1  0
  2 15  1  0
  3 16  1  0
  3 24  1  0
  4 14  2  0
  5  8  1  0
  5 10  1  0
  6  7  1  0
  6  8  2  0
  7 10  2  0
  8  9  1  0
  9 12  2  0
  9 13  1  0
 11 14  1  0
 11 19  1  0
 11 20  2  0
 12 17  1  0
 13 18  2  0
 14 15  1  0
 16 17  2  0
 16 18  1  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2007483

   1-(3-bromophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.29

Molecular Weight (Monoisotopic): 402.9990

AlogP: 4.22

#Rotatable Bonds: 6

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.38

CX Basic pKa: 1.74

CX LogP: 3.76

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.64

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays