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

ID: ALA4557048

PubChem CID: 155557322

Max Phase: Preclinical

Molecular Formula: C20H18N4O3S3

Molecular Weight: 458.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c1

Standard InChI:  InChI=1S/C20H18N4O3S3/c1-27-14-5-2-4-13(10-14)23-19-18-15-7-8-24(30(25,26)17-6-3-9-28-17)11-16(15)29-20(18)22-12-21-19/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22,23)

Standard InChI Key:  NPSGCBYXJHYJPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.8083  -19.9510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   43.4377  -17.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4365  -18.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1446  -19.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8542  -18.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8514  -17.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1428  -17.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.0156  -20.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2436  -21.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.7614  -20.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.9117  -19.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6256  -19.9575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9546  -20.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4047  -19.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7406  -18.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.1374  -17.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4279  -18.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5927  -19.1518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   44.1403  -16.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8468  -16.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 24  1  0
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  9 29  1  0
 29 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557048

   ---

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: 458.59

Molecular Weight (Monoisotopic): 458.0541

AlogP: 4.25

#Rotatable Bonds: 5

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.53

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -2.50

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