N-(6-Chloro-3,4'-bipyridin-5-yl)methanesulfonamide

ID: ALA4474208

PubChem CID: 155537016

Max Phase: Preclinical

Molecular Formula: C11H10ClN3O2S

Molecular Weight: 283.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl

Standard InChI:  InChI=1S/C11H10ClN3O2S/c1-18(16,17)15-10-6-9(7-14-11(10)12)8-2-4-13-5-3-8/h2-7,15H,1H3

Standard InChI Key:  KDSFLYIZGIJKAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.5288  -13.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243  -14.0367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413  -14.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583  -14.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572  -14.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652  -15.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634  -13.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720  -14.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3768  -14.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510  -15.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347  -16.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471  -16.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517  -16.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358  -15.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5419  -14.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1276  -14.8575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182  -13.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272  -16.4922    0.0000 Cl  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  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
 10 15  2  0
 14 11  2  0
 11 12  1  0
 12 13  2  0
 13 10  1  0
  5 10  1  0
 14 15  1  0
 14 16  1  0
 16  2  1  0
  2 17  1  0
 11 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474208

   ---

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: 283.74

Molecular Weight (Monoisotopic): 283.0182

AlogP: 2.17

#Rotatable Bonds: 3

Polar Surface Area: 71.95

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.49

CX Basic pKa: 4.73

CX LogP: 0.38

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.88

Np Likeness Score: -1.61

References

1. Barton N, Convery M, Cooper AWJ, Down K, Hamblin JN, Inglis G, Peace S, Rowedder J, Rowland P, Taylor JA, Wellaway N..  (2018)  Discovery of Potent, Efficient, and Selective Inhibitors of Phosphoinositide 3-Kinase δ through a Deconstruction and Regrowth Approach.,  61  (24): [PMID:30532965] [10.1021/acs.jmedchem.8b01556]

Source

Source(1):

• Scientific Literature