N-(2,4-Difluorophenyl)-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

ID: ALA4540853

PubChem CID: 155550773

Max Phase: Preclinical

Molecular Formula: C16H14F2N4S

Molecular Weight: 332.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1

Standard InChI:  InChI=1S/C16H14F2N4S/c1-22-5-4-10-13(7-22)23-16-14(10)15(19-8-20-16)21-12-3-2-9(17)6-11(12)18/h2-3,6,8H,4-5,7H2,1H3,(H,19,20,21)

Standard InChI Key:  DMMAZBNIBKJYRN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   13.0406   -2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0395   -3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7475   -3.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4572   -3.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544   -2.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7457   -2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3314   -3.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308   -4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296   -6.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0400   -5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0375   -4.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6217   -5.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186   -4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8466   -6.0485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429   -4.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5147   -3.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069   -3.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2286   -4.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -5.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114   -4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1605   -2.1110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3328   -2.1174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8 13  2  0
 12  9  2  0
  9 10  1  0
 10 11  2  0
 11  8  1  0
 12 13  1  0
 13 16  1  0
 15 14  1  0
 14 12  1  0
 15 16  2  0
 15 20  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
  1 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540853

   ---

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: 332.38

Molecular Weight (Monoisotopic): 332.0907

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: 6.37

CX LogP: 3.73

CX LogD: 3.69

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.78

Np Likeness Score: -2.44

References

1. Zhang M, Jiang L, Tao J, Pan Z, He M, Su D, He G, Jiang Q..  (2019)  Design, synthesis and biological evaluation of 4-aniline-thieno[2,3-d]pyrimidine derivatives as MNK1 inhibitors against renal cell carcinoma and nasopharyngeal carcinoma.,  27  (11): [PMID:31014565] [10.1016/j.bmc.2019.04.022]

Source

Source(1):

• Scientific Literature