4-(1H-indazol-3-yl)-N-((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

ID: ALA4474655

PubChem CID: 155537111

Max Phase: Preclinical

Molecular Formula: C17H17F3N6

Molecular Weight: 362.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C17H17F3N6/c18-17(19,20)12-9-22-16(23-10-4-3-7-21-8-10)24-15(12)14-11-5-1-2-6-13(11)25-26-14/h1-2,5-6,9-10,21H,3-4,7-8H2,(H,25,26)(H,22,23,24)/t10-/m0/s1

Standard InChI Key:  RSEOXWPUDYEWFU-JTQLQIEISA-N

Molfile:  

 
     RDKit          2D

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    5.0998   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987   -5.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247   -5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8091   -3.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8157   -6.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240   -7.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4807   -6.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4027   -7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1528   -6.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -6.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8026   -7.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612   -7.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -8.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3865   -5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -3.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414   -4.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9418   -5.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6512   -5.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3639   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3627   -4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784   -5.0542    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -6.2793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -5.8648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7 11  1  0
 10  8  1  0
  8  9  1  0
  9  7  2  0
  3  7  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  2 16  1  0
  5 17  1  0
 18 17  1  6
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 16 25  1  0
 16 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474655

   ---

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: 362.36

Molecular Weight (Monoisotopic): 362.1467

AlogP: 3.20

#Rotatable Bonds: 3

Polar Surface Area: 78.52

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: 9.38

CX LogP: 2.77

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -1.15

References

1. Teng Y, Lu K, Zhang Q, Zhao L, Huang Y, Ingarra AM, Galons H, Li T, Cui S, Yu P, Oumata N..  (2019)  Recent advances in the development of cyclin-dependent kinase 7 inhibitors.,  183  [PMID:31514062] [10.1016/j.ejmech.2019.111641]

2.  (2019)  Inhibitors of cyclin-dependent kinase 7 (cdk7), 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data