4-(1-(2,6-difluorobenzoyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide

ID: ALA4474459

PubChem CID: 141143841

Max Phase: Preclinical

Molecular Formula: C15H11F2N5O3S

Molecular Weight: 379.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2ncn(C(=O)c3c(F)cccc3F)n2)cc1

Standard InChI:  InChI=1S/C15H11F2N5O3S/c16-11-2-1-3-12(17)13(11)14(23)22-8-19-15(21-22)20-9-4-6-10(7-5-9)26(18,24)25/h1-8H,(H,20,21)(H2,18,24,25)

Standard InChI Key:  HTFSQZHIWGSTMP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.4018  -11.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9974  -10.9124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884  -11.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100   -9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088  -10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4169  -10.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265  -10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237   -9.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151   -9.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8298   -9.2717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391   -9.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6312  -10.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312  -10.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8372   -9.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2880   -9.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6495   -9.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1324  -10.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9790   -9.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7915   -9.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1211   -8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6380   -7.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8217   -7.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4960   -8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6840   -8.5494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2726   -9.6863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2934  -10.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 11  2  0
 14 16  1  0
 16 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
 23 24  1  0
 19 25  1  0
  5  2  1  0
  2 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474459

   ---

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: 379.35

Molecular Weight (Monoisotopic): 379.0551

AlogP: 1.64

#Rotatable Bonds: 4

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.01

CX Basic pKa: ┄

CX LogP: 1.78

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.73

References

1. Jorda R, Hendrychová D, Voller J, Řezníčková E, Gucký T, Kryštof V..  (2018)  How Selective Are Pharmacological Inhibitors of Cell-Cycle-Regulating Cyclin-Dependent Kinases?,  61  (20): [PMID:30234987] [10.1021/acs.jmedchem.8b00049]

Source

Source(1):

• Scientific Literature