N-(3,5-dichlorophenyl)-2-(4-methyl-5-(thiophen-3-ylmethyl)-4H-1,2,4-triazol-3-ylthio)acetamide

ID: ALA4539727

PubChem CID: 2744113

Max Phase: Preclinical

Molecular Formula: C16H14Cl2N4OS2

Molecular Weight: 413.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Cc2ccsc2)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C16H14Cl2N4OS2/c1-22-14(4-10-2-3-24-8-10)20-21-16(22)25-9-15(23)19-13-6-11(17)5-12(18)7-13/h2-3,5-8H,4,9H2,1H3,(H,19,23)

Standard InChI Key:  SGUDOFIPNICANF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   10.2166  -11.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0416  -11.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985  -10.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6291   -9.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641  -10.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308  -11.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258  -11.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3464  -11.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9002  -12.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6543  -12.0462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689  -11.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7622  -11.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794  -10.1489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0075   -9.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2227   -9.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508   -8.2805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099   -9.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2661   -8.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -7.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -7.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -8.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -8.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -6.1566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -8.8812    0.0000 Cl  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  2  0
  5  1  1  0
  1  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 18  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
 20 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539727

   N-(3,5-dichlorophenyl)-2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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: 413.36

Molecular Weight (Monoisotopic): 411.9986

AlogP: 4.51

#Rotatable Bonds: 6

Polar Surface Area: 59.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: 1.91

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -3.16

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data