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

ID: ALA4792541

PubChem CID: 162671235

Max Phase: Preclinical

Molecular Formula: C12H8N2O2S3

Molecular Weight: 308.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CSc1ncnc2cc(-c3cccs3)sc12

Standard InChI:  InChI=1S/C12H8N2O2S3/c15-10(16)5-18-12-11-7(13-6-14-12)4-9(19-11)8-2-1-3-17-8/h1-4,6H,5H2,(H,15,16)

Standard InChI Key:  AWGWMRKFZPUBMU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   10.7673   -8.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738   -9.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4731   -8.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0590   -8.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4821  -10.1193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7853  -12.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4976  -12.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2034  -12.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1969  -11.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4886  -10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828  -11.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785  -12.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4575  -11.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9720  -11.0826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2747  -11.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560  -12.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5312  -12.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5287  -11.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7495  -11.0724    0.0000 S   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  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 15 19  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4792541

   ---

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: 308.41

Molecular Weight (Monoisotopic): 307.9748

AlogP: 3.60

#Rotatable Bonds: 4

Polar Surface Area: 63.08

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: 1.94

CX LogP: 3.12

CX LogD: 0.04

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -1.88

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