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

ID: ALA4776450

PubChem CID: 162643127

Max Phase: Preclinical

Molecular Formula: C23H24N6O2S

Molecular Weight: 448.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1

Standard InChI:  InChI=1S/C23H24N6O2S/c1-28(2)17-7-6-14(11-16(17)27-22(30)18-5-4-10-31-18)26-21-20-15-8-9-29(3)12-19(15)32-23(20)25-13-24-21/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,27,30)(H,24,25,26)

Standard InChI Key:  KDGGIFWCWAAEOD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
   15.5968  -17.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968  -18.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3021  -18.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3021  -16.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074  -17.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0073  -18.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7812  -18.3459    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7812  -17.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2569  -17.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0643  -17.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3972  -16.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165  -16.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1108  -16.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6301  -15.6295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9621  -14.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762  -14.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1082  -14.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6273  -13.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8107  -13.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4825  -14.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9584  -12.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7709  -12.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4768  -11.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9209  -13.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4012  -14.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2139  -14.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0689  -15.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7608  -15.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5073  -14.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4219  -14.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6225  -13.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8897  -18.5075    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
M  END

Alternative Forms

1. Parent:

   

   ALA4776450

   ---

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: 448.55

Molecular Weight (Monoisotopic): 448.1681

AlogP: 4.33

#Rotatable Bonds: 5

Polar Surface Area: 86.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.38

CX LogP: 3.70

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -2.24

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