N-((S)-1-methylpiperidin-3-yl)-4-(6-(methylsulfonyl)-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

ID: ALA4779648

PubChem CID: 145444347

Max Phase: Preclinical

Molecular Formula: C20H22F3N5O2S

Molecular Weight: 453.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1

Standard InChI:  InChI=1S/C20H22F3N5O2S/c1-28-7-3-4-12(11-28)26-19-25-10-16(20(21,22)23)18(27-19)15-9-24-17-8-13(31(2,29)30)5-6-14(15)17/h5-6,8-10,12,24H,3-4,7,11H2,1-2H3,(H,25,26,27)/t12-/m0/s1

Standard InChI Key:  IVBPBUTZXUYNRK-LBPRGKRZSA-N

Molfile:  

 
     RDKit          2D

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   16.2407   -6.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8329   -6.0559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4204   -6.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5515   -4.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5503   -5.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2644   -6.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2626   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9772   -4.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820   -5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7686   -5.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2501   -5.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7609   -4.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0114   -3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8178   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0679   -2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5127   -2.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7040   -2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4576   -3.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1468   -1.7777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7856   -1.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9842   -1.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328   -2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2891   -2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0969   -2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4293   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3722   -4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1214   -4.9947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.9524   -3.6211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.0813   -4.6200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229   -5.6451    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
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  9 10  1  0
 10 11  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 12 13  1  0
 17 19  1  0
 20 19  1  1
 20 21  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 22 26  1  0
 14 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
  5  2  1  0
  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779648

   ---

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: 453.49

Molecular Weight (Monoisotopic): 453.1446

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 90.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.12

CX Basic pKa: 8.29

CX LogP: 2.54

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.26

References

1.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(1):

• Patent Bioactivity Data