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

ID: ALA4462979

PubChem CID: 155529403

Max Phase: Preclinical

Molecular Formula: C23H21FN4O4S2

Molecular Weight: 500.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N2CCc3c(sc4ncnc(Nc5ccc(F)cc5OC)c34)C2)cc1

Standard InChI:  InChI=1S/C23H21FN4O4S2/c1-31-15-4-6-16(7-5-15)34(29,30)28-10-9-17-20(12-28)33-23-21(17)22(25-13-26-23)27-18-8-3-14(24)11-19(18)32-2/h3-8,11,13H,9-10,12H2,1-2H3,(H,25,26,27)

Standard InChI Key:  WNMANPSRGYYLOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   32.0727  -28.4201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.3629  -28.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7020  -26.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7009  -27.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.1158  -26.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4071  -25.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9929  -27.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.9922  -28.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9910  -30.0671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   36.6989  -28.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.3683  -27.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8900  -28.4266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2190  -29.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6690  -27.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0858  -27.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6827  -26.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8646  -26.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4514  -27.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8569  -27.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4599  -25.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8723  -24.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8219  -25.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   35.9942  -25.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9940  -25.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  2 24  1  0
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 27 30  1  0
 30 31  1  0
  8 32  1  0
  4 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462979

   ---

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: 500.58

Molecular Weight (Monoisotopic): 500.0988

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 93.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.50

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -2.17

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