N-methyl-3-(2-((S)-piperidin-3-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

ID: ALA4779829

PubChem CID: 162663708

Max Phase: Preclinical

Molecular Formula: C19H20F3N7O

Molecular Weight: 419.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1

Standard InChI:  InChI=1S/C19H20F3N7O/c1-23-17(30)14-5-4-11-12(8-25-16(11)28-14)15-13(19(20,21)22)9-26-18(29-15)27-10-3-2-6-24-7-10/h4-5,8-10,24H,2-3,6-7H2,1H3,(H,23,30)(H,25,28)(H,26,27,29)/t10-/m0/s1

Standard InChI Key:  KNKBXFUDTNASDX-JTQLQIEISA-N

Molfile:  

 
     RDKit          2D

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   15.4543   -2.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4532   -3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1676   -3.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1658   -1.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8810   -2.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8858   -3.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6729   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1546   -2.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6650   -2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7400   -1.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7398   -1.1288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260   -2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3117   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9309   -4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3810   -4.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6398   -5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4482   -5.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9973   -5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7355   -4.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2820   -3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0901   -3.9287    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6918   -3.1736    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.2749   -2.9362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0913   -6.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3503   -7.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967   -7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0527   -8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8597   -8.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4104   -7.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1540   -7.1758    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  2  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
  7 14  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 16 24  1  0
 25 24  1  6
 25 26  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4779829

   ---

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: 419.41

Molecular Weight (Monoisotopic): 419.1681

AlogP: 2.56

#Rotatable Bonds: 4

Polar Surface Area: 107.62

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.38

CX Basic pKa: 9.39

CX LogP: 1.92

CX LogD: -0.06

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -0.91

References

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

Source

Source(1):

• Patent Bioactivity Data