2-(6-(4-((6-Aminopyridin-3-yl)sulfonyl)piperazin-1-yl)-5-(1-methyl-1H-pyrazol-4-yl)pyridin-3-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ID: ALA3319533

PubChem CID: 118709623

Max Phase: Preclinical

Molecular Formula: C21H21F6N7O3S

Molecular Weight: 565.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1

Standard InChI:  InChI=1S/C21H21F6N7O3S/c1-32-12-13(9-31-32)16-8-14(19(35,20(22,23)24)21(25,26)27)10-30-18(16)33-4-6-34(7-5-33)38(36,37)15-2-3-17(28)29-11-15/h2-3,8-12,35H,4-7H2,1H3,(H2,28,29)

Standard InChI Key:  HYRZJDXFIXBPRU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.4545  -20.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717  -20.8219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667  -20.1121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728  -22.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716  -22.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797  -23.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9893  -22.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9865  -22.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779  -21.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795  -24.0974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819  -20.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950  -20.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3994  -20.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012  -19.5966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924  -19.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9819  -19.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1065  -19.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8141  -19.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217  -19.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228  -18.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104  -17.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1058  -18.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2303  -17.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382  -18.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2298  -17.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9342  -17.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9386  -19.1930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6457  -17.9668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6400  -18.7830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373  -16.7414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219  -16.7422    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2244  -16.3314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8146  -20.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598  -20.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115  -21.6662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244  -21.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750  -20.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315  -22.3276    0.0000 C   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
  6 10  1  0
  9  2  1  0
  2 11  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 14 17  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 24 27  1  0
 24 28  1  0
 24 29  1  0
 25 30  1  0
 25 31  1  0
 25 32  1  0
 18 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 33  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3319533

   ---

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: 565.50

Molecular Weight (Monoisotopic): 565.1331

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 130.47

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.29

CX Basic pKa: 5.27

CX LogP: 1.89

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.39

References

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Source

Source(1):

• Scientific Literature