N-(5-((4-((2,6-difluorophenyl)amino)-5-fluoropyrimidin-2-yl)amino)-2-fluorophenyl)-2-(dimethylamino)acetamide

ID: ALA5279564

Max Phase: Preclinical

Molecular Formula: C20H18F4N6O

Molecular Weight: 434.40

Names and Identifiers

Canonical SMILES:  CN(C)CC(=O)Nc1cc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)ccc1F

Standard InChI:  InChI=1S/C20H18F4N6O/c1-30(2)10-17(31)27-16-8-11(6-7-12(16)21)26-20-25-9-15(24)19(29-20)28-18-13(22)4-3-5-14(18)23/h3-9H,10H2,1-2H3,(H,27,31)(H2,25,26,28,29)

Standard InChI Key:  VMZGYYCCAWUCHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.7773    2.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    2.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    2.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    1.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -1.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   -1.6430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.8214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988   -1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889    0.8176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 12 14  1  0
 14 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 20 21  1  0
 16 22  1  0
 11 23  1  0
  3 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 25 30  2  0
  2 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279564

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.40

Molecular Weight (Monoisotopic): 434.1478

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.58

CX Basic pKa: 7.05

CX LogP: 3.90

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.84

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature