4-(7-(4-methyl-1H-imidazol-1-yl)-1H-indol-3-yl)-N-((S)-piperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

ID: ALA4776205

PubChem CID: 162643715

Max Phase: Preclinical

Molecular Formula: C22H22F3N7

Molecular Weight: 441.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cn(-c2cccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c23)cn1

Standard InChI:  InChI=1S/C22H22F3N7/c1-13-11-32(12-29-13)18-6-2-5-15-16(9-27-20(15)18)19-17(22(23,24)25)10-28-21(31-19)30-14-4-3-7-26-8-14/h2,5-6,9-12,14,26-27H,3-4,7-8H2,1H3,(H,28,30,31)/t14-/m0/s1

Standard InChI Key:  KLLLDNLYQNAKOW-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.7774   -6.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7763   -7.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4910   -7.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892   -5.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -6.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093   -7.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968   -7.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -6.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397   -5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974   -4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -3.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9321   -3.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854   -4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -8.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -8.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0837   -9.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -9.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1625   -8.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997  -10.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6020   -5.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3508   -6.5829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -5.2079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3951   -6.0079    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3744   -3.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -3.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178   -4.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  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
  9 10  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  3 16  1  0
 18 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 14 26  1  0
 27 26  1  6
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776205

   ---

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: 441.46

Molecular Weight (Monoisotopic): 441.1889

AlogP: 4.30

#Rotatable Bonds: 4

Polar Surface Area: 83.45

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.92

CX Basic pKa: 9.40

CX LogP: 3.21

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.92

References

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

Source

Source(1):

• Patent Bioactivity Data