N-(3-(1H-imidazol-1-yl)propyl)-2-(4-oxo-1-phenyl-1,4,6,7-tetrahydropyrazolo[3,4-d]thiazolo[3,2-a]pyrimidin-6-yl)acetamide

ID: ALA4476280

Cas Number: 941957-96-6

PubChem CID: 16859142

Max Phase: Preclinical

Molecular Formula: C21H21N7O2S

Molecular Weight: 435.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)NCCCn1ccnc1

Standard InChI:  InChI=1S/C21H21N7O2S/c29-18(23-7-4-9-26-10-8-22-14-26)11-16-13-31-21-25-19-17(20(30)27(16)21)12-24-28(19)15-5-2-1-3-6-15/h1-3,5-6,8,10,12,14,16H,4,7,9,11,13H2,(H,23,29)

Standard InChI Key:  ZAGQCUWEWOLPAQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   40.8586  -11.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1533  -11.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4459  -11.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8463  -11.8285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.1832  -12.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.9909  -12.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657  -11.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.1533  -10.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8578  -10.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4627   -9.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1320   -9.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3229   -9.2499    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   38.0283  -11.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6282  -11.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8110  -11.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3941  -11.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8004  -12.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6163  -12.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2793   -9.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6851   -9.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5023   -9.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9081   -8.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7253   -8.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1367   -9.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.9539   -9.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2738   -8.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.4360   -9.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2122   -9.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.2090   -8.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.4308   -8.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  9  2  0
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  2 10  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
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  7  3  1  0
  2  8  2  0
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 12 13  1  0
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  5 14  1  0
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 15 16  1  0
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 17 18  1  0
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 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 21 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4476280

   CID 16859142

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: 435.51

Molecular Weight (Monoisotopic): 435.1477

AlogP: 2.02

#Rotatable Bonds: 7

Polar Surface Area: 99.63

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.79

CX LogP: 1.27

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -2.17

References

1. Zhou Y, Tao P, Wang M, Xu P, Lu W, Lei P, You Q..  (2019)  Development of novel human lactate dehydrogenase A inhibitors: High-throughput screening, synthesis, and biological evaluations.,  177  [PMID:31129449] [10.1016/j.ejmech.2019.05.033]

Source

Source(1):

• Scientific Literature