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

ID: ALA4756902

PubChem CID: 162657365

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S2

Molecular Weight: 332.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3c(SCC(=O)O)ncnc3s2)cc1

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

Standard InChI Key:  FHYVDMWANHLETI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.7822   -5.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7880   -6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4884   -5.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -5.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -6.7108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971   -8.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091   -9.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2153   -8.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095   -7.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5016   -7.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954   -7.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9849   -7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697   -8.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9901   -8.9979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2869   -8.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6964   -9.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5135   -9.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213   -8.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5077   -7.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905   -7.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7384   -8.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1479   -9.0225    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
 21 22  1  0
 18 21  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756902

   ---

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: 4.15

CX Basic pKa: 1.49

CX LogP: 3.17

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.55

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