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

ID: ALA4745018

PubChem CID: 162648813

Max Phase: Preclinical

Molecular Formula: C14H9FN2O2S2

Molecular Weight: 320.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1ncnc2cc(-c3cccc(F)c3)sc12

Standard InChI:  InChI=1S/C14H9FN2O2S2/c15-9-3-1-2-8(4-9)11-5-10-13(21-11)14(17-7-16-10)20-6-12(18)19/h1-5,7H,6H2,(H,18,19)

Standard InChI Key:  FPLRAMSPEHGXJX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5869   -8.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877   -9.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955   -8.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8774   -8.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2930   -9.8225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901  -11.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2955  -12.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041  -11.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033  -11.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2938  -10.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893  -11.0449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7816  -12.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2611  -11.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7803  -10.7922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783  -11.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4876  -12.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3048  -12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7127  -11.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3034  -10.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4862  -10.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7141  -12.8666    0.0000 F   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
 17 21  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745018

   ---

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: 320.37

Molecular Weight (Monoisotopic): 320.0089

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.12

CX Basic pKa: 2.01

CX LogP: 3.49

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.92

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