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

ID: ALA4780355

PubChem CID: 162663478

Max Phase: Preclinical

Molecular Formula: C22H22F3N7

Molecular Weight: 441.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]cc1-c1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1

Standard InChI:  InChI=1S/C22H22F3N7/c1-12-16(10-29-32-12)13-4-5-19-15(7-13)17(9-27-19)20-18(22(23,24)25)11-28-21(31-20)30-14-3-2-6-26-8-14/h4-5,7,9-11,14,26-27H,2-3,6,8H2,1H3,(H,29,32)(H,28,30,31)/t14-/m0/s1

Standard InChI Key:  BPYMZTBMBKFQPY-AWEZNQCLSA-N

Molfile:  

 
     RDKit          2D

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 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4780355

   ---

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: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 94.31

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.96

CX Basic pKa: 9.40

CX LogP: 3.39

CX LogD: 1.42

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.86

References

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

Source

Source(1):

• Patent Bioactivity Data