SID103904260

ID: ALA2005216

PubChem CID: 49830335

Max Phase: Preclinical

Molecular Formula: C18H21ClN6O2S

Molecular Weight: 420.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1

Standard InChI:  InChI=1S/C18H21ClN6O2S/c1-28(26,27)25-12-6-4-11(5-7-12)22-16-9-15(19)23-18(24-16)14-10-21-17-13(14)3-2-8-20-17/h2-3,8-12,25H,4-7H2,1H3,(H,20,21)(H,22,23,24)

Standard InChI Key:  LACOMQAWPSFXQC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.9084    2.9922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    7.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713    8.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102    7.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5073    5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2  3  2  0
  2  4  2  0
  2 10  1  0
  2 28  1  0
  5 13  2  0
  5 16  1  0
  6 14  1  0
  6 15  1  0
  7 13  1  0
  7 18  2  0
  8 14  2  0
  8 22  1  0
  9 16  1  0
  9 20  1  0
 10 23  1  0
 11 12  1  0
 11 13  1  0
 11 15  2  0
 12 14  1  0
 12 17  2  0
 16 19  2  0
 17 21  1  0
 18 19  1  0
 20 24  1  0
 20 25  1  0
 21 22  2  0
 23 26  1  0
 23 27  1  0
 24 26  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005216

   N-[4-[[6-chloro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

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: 420.93

Molecular Weight (Monoisotopic): 420.1135

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 112.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.70

CX Basic pKa: 3.51

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays