4-amino-N-(3-methyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)thieno[3,2-d]pyrimidine-7-carboxamide

ID: ALA4483816

Cas Number: 1527517-50-5

PubChem CID: 72943374

Product Number: C647227, Order Now?

Max Phase: Preclinical

Molecular Formula: C22H19N7OS

Molecular Weight: 429.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(N)ncnc45)cccc32)n1

Standard InChI:  InChI=1S/C22H19N7OS/c1-12-5-3-6-14(26-12)9-29-17-8-4-7-16(18(17)13(2)28-29)27-22(30)15-10-31-20-19(15)24-11-25-21(20)23/h3-8,10-11H,9H2,1-2H3,(H,27,30)(H2,23,24,25)

Standard InChI Key:  KZVIZFHCMVWFNT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   27.3043   -2.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3032   -3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7181   -2.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0094   -2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7209   -3.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0164   -4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1884   -4.9848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3283   -4.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5957   -4.1877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1271   -4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6758   -4.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3771   -3.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4746   -4.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0699   -4.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5164   -3.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7203   -3.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8193   -5.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0239   -5.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9431   -6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6887   -6.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2300   -5.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0432   -5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3796   -6.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9006   -7.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2363   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0503   -8.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5274   -7.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1890   -6.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3409   -7.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2376   -6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
  4  1  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  2 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 19  2  0
 18 15  2  0
 15 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 24  1  0
 28 30  1  0
 20 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483816

   c-Fms-IN-10

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: 429.51

Molecular Weight (Monoisotopic): 429.1372

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 111.61

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: 5.32

CX LogP: 2.47

CX LogD: 2.46

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.89

References

1. Kim YY, Choi J, Choi K, Park C, Kim YH, Suh KH, Ham YJ, Jang SY, Lee KH, Hwang KW..  (2019)  Synthesis and evaluation of thieno[3,2-d]pyrimidine derivatives as novel FMS inhibitors.,  29  (2): [PMID:30522957] [10.1016/j.bmcl.2018.11.037]

Source

Source(1):

• Scientific Literature