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

ID: ALA4752999

PubChem CID: 162653088

Max Phase: Preclinical

Molecular Formula: C15H12N2O3S2

Molecular Weight: 332.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc2ncnc(SCC(=O)O)c2s1

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

Standard InChI Key:  OAMBRBBRNQNGEE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.4753   -6.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4838   -7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -6.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661   -6.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930   -8.1028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970  -10.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103  -10.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151  -10.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9107   -9.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4926   -9.3318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6949  -10.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1682   -9.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853   -9.0666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853   -9.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4013  -10.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2184  -10.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6196   -9.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2078   -9.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3907   -9.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9982  -11.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4129  -11.8367    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 12  1  0
  9 14  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:

   

   ALA4752999

   ---

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: 4.05

CX Basic pKa: 1.98

CX LogP: 3.19

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.24

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