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)furan-2-carboxamide

ID: ALA4797743

PubChem CID: 162676109

Max Phase: Preclinical

Molecular Formula: C27H33N7O2S

Molecular Weight: 519.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1

Standard InChI:  InChI=1S/C27H33N7O2S/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:  RBAUOYBHKSQNCH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   29.6583  -28.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3635  -29.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3635  -27.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0688  -28.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0688  -28.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8426  -29.2211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   31.8427  -27.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3183  -28.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1258  -28.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9780  -27.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1722  -27.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6916  -26.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.0236  -25.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8376  -25.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5439  -25.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0198  -23.5204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.8324  -23.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5383  -22.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9824  -24.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.4627  -25.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2754  -25.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1303  -26.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8222  -26.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5688  -25.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4833  -24.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6840  -24.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9512  -29.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2428  -28.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5357  -29.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8274  -28.9773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1203  -29.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8262  -28.1601    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:

   

   ALA4797743

   ---

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: 519.68

Molecular Weight (Monoisotopic): 519.2416

AlogP: 4.66

#Rotatable Bonds: 9

Polar Surface Area: 89.77

Molecular Species: BASE

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.40

CX LogP: 3.78

CX LogD: 1.79

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -2.21

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