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

ID: ALA4795178

PubChem CID: 162672895

Max Phase: Preclinical

Molecular Formula: C27H33N7OS2

Molecular Weight: 535.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5cccs5)c4)c23)C1

Standard InChI:  InChI=1S/C27H33N7OS2/c1-32(2)11-6-12-34-13-10-19-23(16-34)37-27-24(19)25(28-17-29-27)30-18-8-9-21(33(3)4)20(15-18)31-26(35)22-7-5-14-36-22/h5,7-9,14-15,17H,6,10-13,16H2,1-4H3,(H,31,35)(H,28,29,30)

Standard InChI Key:  ANFPUSRHQVMEMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
   40.6821  -28.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6821  -28.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.3874  -29.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3874  -27.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0927  -28.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0926  -28.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8665  -29.1551    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   42.8665  -27.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3422  -28.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1496  -28.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.4825  -27.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0018  -27.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1961  -27.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7154  -26.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0474  -25.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8614  -25.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1935  -24.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7126  -24.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8960  -24.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5678  -25.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0437  -23.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8562  -23.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5621  -22.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0062  -24.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   45.4865  -25.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2992  -25.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1542  -26.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8461  -25.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5926  -25.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5072  -24.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7078  -24.6459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.9750  -29.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2667  -28.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5596  -29.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8513  -28.9112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1441  -29.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8501  -28.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  2  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
 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
  2 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795178

   ---

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: 535.74

Molecular Weight (Monoisotopic): 535.2188

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 76.63

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 4.63

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -2.37

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