5-(2-((5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)amino)-5-fluoropyrimidin-4-yl)-N,4-dimethylthiazol-2-amine

ID: ALA5287062

Max Phase: Preclinical

Molecular Formula: C21H27FN8S

Molecular Weight: 442.57

Names and Identifiers

Canonical SMILES:  CNc1nc(C)c(-c2nc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)ncc2F)s1

Standard InChI:  InChI=1S/C21H27FN8S/c1-13-19(31-21(23-2)26-13)18-16(22)12-25-20(28-18)27-17-6-5-15(11-24-17)30-9-7-14(8-10-30)29(3)4/h5-6,11-12,14H,7-10H2,1-4H3,(H,23,26)(H,24,25,27,28)

Standard InChI Key:  NAGFLZVMWVHHLW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.1569   -1.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5785    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5831   -1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0894   -1.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8929   -2.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7539   -0.8138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0020    0.4914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    0.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6896    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1128    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244    1.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  9  8  2  0
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 13 12  2  0
  8 13  1  0
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 15 14  2  0
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 14 18  1  0
 17 19  1  0
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 15 21  1  0
 11 22  1  0
 23  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5287062

   ---

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: 442.57

Molecular Weight (Monoisotopic): 442.2063

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 82.10

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: 9.78

CX LogP: 2.70

CX LogD: 0.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.81

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