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

ID: ALA4521686

PubChem CID: 155542746

Max Phase: Preclinical

Molecular Formula: C17H17FN4OS

Molecular Weight: 344.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(F)ccc1Nc1ncnc2sc3c(c12)CCN(C)C3

Standard InChI:  InChI=1S/C17H17FN4OS/c1-22-6-5-11-14(8-22)24-17-15(11)16(19-9-20-17)21-12-4-3-10(18)7-13(12)23-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,19,20,21)

Standard InChI Key:  WXJHHZUCAOQHEW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   35.1997   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1986   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9066   -3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6163   -3.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6134   -2.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9048   -2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4905   -3.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4899   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4887   -6.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1991   -6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1966   -5.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7808   -6.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7777   -5.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0057   -6.2631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.5235   -5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0020   -4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6738   -4.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8660   -4.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3877   -4.7776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7167   -5.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5705   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3196   -2.3256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   34.4919   -2.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4917   -1.5148    0.0000 C   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
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4521686

   ---

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: 344.42

Molecular Weight (Monoisotopic): 344.1107

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.37

CX LogP: 3.43

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.79

Np Likeness Score: -2.20

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