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

ID: ALA4763132

PubChem CID: 162659661

Max Phase: Preclinical

Molecular Formula: C15H11FN2O3S2

Molecular Weight: 350.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1F

Standard InChI:  InChI=1S/C15H11FN2O3S2/c1-21-11-3-2-8(4-9(11)16)12-5-10-14(23-12)15(18-7-17-10)22-6-13(19)20/h2-5,7H,6H2,1H3,(H,19,20)

Standard InChI Key:  PTPQHIJZNQQGCB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    8.2343   -5.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2351   -6.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9430   -5.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -5.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9405   -6.9747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   -9.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429   -9.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516   -9.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6508   -8.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9413   -7.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368   -8.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291   -9.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9086   -8.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4278   -7.9444    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7258   -8.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1351   -9.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9523   -9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3602   -8.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9509   -7.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1337   -7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3619  -10.0214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1773   -8.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5866   -9.3112    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
 17 21  1  0
 18 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763132

   ---

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: 350.40

Molecular Weight (Monoisotopic): 350.0195

AlogP: 3.68

#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: 4.04

CX Basic pKa: 2.01

CX LogP: 3.33

CX LogD: 0.19

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.56

Np Likeness Score: -1.75

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