Ethyl 2-((6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-yl)-oxy)acetate

ID: ALA4761540

PubChem CID: 162659206

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O3S

Molecular Weight: 348.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)COc1ncnc2cc(-c3ccc(Cl)cc3)sc12

Standard InChI:  InChI=1S/C16H13ClN2O3S/c1-2-21-14(20)8-22-16-15-12(18-9-19-16)7-13(23-15)10-3-5-11(17)6-4-10/h3-7,9H,2,8H2,1H3

Standard InChI Key:  JBRRFBWVTWOPNT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    9.9454   -9.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454  -10.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363   -9.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -9.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504  -10.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504  -13.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595  -12.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595  -11.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6504  -11.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454  -11.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -13.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6168  -12.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -11.6923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4340  -12.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426  -13.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6598  -13.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0684  -12.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6598  -11.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426  -11.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8856  -12.3514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6504   -8.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3595   -7.8569    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
 18 21  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
 22 23  1  0
  4 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4761540

   ---

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: 348.81

Molecular Weight (Monoisotopic): 348.0335

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 61.31

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.63

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -1.57

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