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

ID: ALA4794509

PubChem CID: 162673043

Max Phase: Preclinical

Molecular Formula: C16H12N2O2S2

Molecular Weight: 328.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=Cc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1

Standard InChI:  InChI=1S/C16H12N2O2S2/c1-2-10-3-5-11(6-4-10)13-7-12-15(22-13)16(18-9-17-12)21-8-14(19)20/h2-7,9H,1,8H2,(H,19,20)

Standard InChI Key:  VMPKPSHIYIYJEW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.1835   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1934   -7.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8896   -5.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716   -5.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9094   -7.6144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230   -9.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9349  -10.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6369   -9.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312   -8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151   -8.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131   -8.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4184   -9.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -9.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4040   -8.5682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084   -9.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1250   -9.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9421   -9.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3426   -9.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9261   -8.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1090   -8.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1598   -9.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5763   -9.8897    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
 21 22  2  0
 18 21  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4794509

   ---

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: 328.42

Molecular Weight (Monoisotopic): 328.0340

AlogP: 4.18

#Rotatable Bonds: 5

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: 4.28

CX Basic pKa: 2.01

CX LogP: 4.08

CX LogD: 1.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.16

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