N-(2-(dimethylamino)-5-((5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)amino)phenyl)thiophene-2-carboxamide

ID: ALA4781587

PubChem CID: 162664594

Max Phase: Preclinical

Molecular Formula: C22H22N6OS2

Molecular Weight: 450.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(Nc2ncnc3sc4c(c23)CCNC4)cc1NC(=O)c1cccs1

Standard InChI:  InChI=1S/C22H22N6OS2/c1-28(2)16-6-5-13(10-15(16)27-21(29)17-4-3-9-30-17)26-20-19-14-7-8-23-11-18(14)31-22(19)25-12-24-20/h3-6,9-10,12,23H,7-8,11H2,1-2H3,(H,27,29)(H,24,25,26)

Standard InChI Key:  WUJBYVFMUQGLRA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.5401  -17.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.2453  -18.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2453  -16.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9506  -16.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.7244  -17.9249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.7245  -16.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   42.7142  -12.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4201  -11.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8641  -13.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.3445  -14.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1572  -14.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0121  -14.9554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.7040  -14.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4506  -14.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3651  -13.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5658  -13.4157    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 24  1  0
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 25 26  1  0
 25 27  2  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4781587

   ---

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: 450.59

Molecular Weight (Monoisotopic): 450.1297

AlogP: 4.46

#Rotatable Bonds: 5

Polar Surface Area: 82.18

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.96

CX LogP: 4.17

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.34

References

1. Pang H,Wang N,Chai J,Wang X,Zhang Y,Bi Z,Wu W,He G.  (2020)  Discovery of novel TNNI3K inhibitor suppresses pyroptosis and apoptosis in murine myocardial infarction injury.,  197  [PMID:32344181] [10.1016/j.ejmech.2020.112314]

Source

Source(1):

• Scientific Literature