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

ID: ALA4584574

PubChem CID: 155565872

Max Phase: Preclinical

Molecular Formula: C19H14F2N4O2S3

Molecular Weight: 464.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4F)c23)C1

Standard InChI:  InChI=1S/C19H14F2N4O2S3/c20-11-3-4-14(13(21)8-11)24-18-17-12-5-6-25(30(26,27)16-2-1-7-28-16)9-15(12)29-19(17)23-10-22-18/h1-4,7-8,10H,5-6,9H2,(H,22,23,24)

Standard InChI Key:  WGIBPDIKGXNPIG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.9176  -25.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9164  -25.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6245  -26.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3341  -25.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3313  -25.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6227  -24.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2084  -26.3293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.9144  -27.5519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4986  -28.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4955  -27.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7235  -28.6245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.2414  -27.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3916  -26.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.1056  -27.1389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4346  -27.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8846  -26.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2205  -25.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6173  -25.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9078  -25.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0726  -26.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.0375  -24.6869    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.2098  -24.6933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0
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  8 29  1  0
  4 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4584574

   ---

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: 464.54

Molecular Weight (Monoisotopic): 464.0247

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 75.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 2.45

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.85

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