2-((6-(4-(Methylthio)phenyl)thieno[3,2-d]pyrimidin-4-yl)-thio)acetamide

ID: ALA4782453

PubChem CID: 162665257

Max Phase: Preclinical

Molecular Formula: C15H13N3OS3

Molecular Weight: 347.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(-c2cc3ncnc(SCC(N)=O)c3s2)cc1

Standard InChI:  InChI=1S/C15H13N3OS3/c1-20-10-4-2-9(3-5-10)12-6-11-14(22-12)15(18-8-17-11)21-7-13(16)19/h2-6,8H,7H2,1H3,(H2,16,19)

Standard InChI Key:  YUYDAYLHPIQFFX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.0476   -8.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528   -9.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7541   -8.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3400   -8.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7604  -10.1183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0644  -12.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7720  -12.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784  -12.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4732  -11.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7656  -10.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592  -11.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2573  -12.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332  -11.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2529  -11.0840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5503  -11.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9635  -12.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7806  -12.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1847  -11.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7716  -11.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9544  -11.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0019  -11.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4150  -12.4339    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  1  0
 18 21  1  0
 13 15  1  0
  5 10  1  0
  2  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4782453

   ---

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: 347.49

Molecular Weight (Monoisotopic): 347.0221

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 68.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.03

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.96

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