2-((6-(2-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl)thio)-acetic Acid

ID: ALA4793795

PubChem CID: 162672607

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S2

Molecular Weight: 332.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc2c(SCC(=O)O)ncnc2s1

Standard InChI:  InChI=1S/C15H12N2O3S2/c1-20-11-5-3-2-4-9(11)12-6-10-14(21-7-13(18)19)16-8-17-15(10)22-12/h2-6,8H,7H2,1H3,(H,18,19)

Standard InChI Key:  ODQJHYVVOZLCDH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    9.4911   -6.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4961   -7.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976   -6.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -6.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036   -8.0675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5030  -10.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2146  -10.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170  -10.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161   -9.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2045   -8.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4979   -9.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6918   -9.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -9.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6958  -10.3560    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9932   -9.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020  -10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2192  -10.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6275   -9.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2146   -8.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3974   -8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9962  -11.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4073  -11.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
 12 13  2  0
 13 14  1  0
  8 14  1  0
  9 12  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 20  2  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
 21 22  1  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4793795

   ---

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: 332.41

Molecular Weight (Monoisotopic): 332.0289

AlogP: 3.54

#Rotatable Bonds: 5

Polar Surface Area: 72.31

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 1.48

CX LogP: 3.17

CX LogD: 0.01

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.43

References

1. Picado A,Chaikuad A,Wells CI,Shrestha S,Zuercher WJ,Pickett JE,Kwarcinski FE,Sinha P,de Silva CS,Zutshi R,Liu S,Kannan N,Knapp S,Drewry DH,Willson TM.  (2020)  A Chemical Probe for Dark Kinase STK17B Derives Its Potency and High Selectivity through a Unique P-Loop Conformation.,  63  (23.0): [PMID:33215924] [10.1021/acs.jmedchem.0c01174]

Source

Source(1):

• Scientific Literature